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Screening compounds

Sch 33440

Also known as 4-Thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((3-aminopropyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5R-(5alpha,6alpha(R*)))-, (5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, (5R)-3-[(3-Aminopropyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS 81036-52-4Formula C11H16N2O4S2Molar mass 304.39 g/mol
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Sch 33440 chemical structure, C11H16N2O4S2, CAS 81036-52-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
81036-52-4
Formula
C11H16N2O4S2
Molar mass
304.39 g/mol
HS code
293499
Category
Screening compounds

What is Sch 33440?

Plain description, key identifiers and synonyms

Sch 33440 is a chemical substance with the molecular formula C11H16N2O4S2 and a molar mass of 304.39 g/mol. Its CAS registry number is 81036-52-4. The IUPAC name is (5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CAS number
81036-52-4 CAS number cross-checked
Molecular formula
C11H16N2O4S2
InChIKey
YOAVOLGOENHMIX-FVBJLOSNSA-N
InChI
InChI=1S/C11H16N2O4S2/c1-5(14)6-8(15)13-7(10(16)17)11(19-9(6)13)18-4-2-3-12/h5-6,9,14H,2-4,12H2,1H3,(H,16,17)/t5-,6?,9-/m1/s1
Canonical SMILES
CC(O)C1C(=O)N2C(C(=O)O)=C(SCCCN)SC12
Isomeric SMILES
C[C@H](C1[C@@H]2N(C1=O)C(=C(S2)SCCCN)C(=O)O)O

Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((3-aminopropyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5R-(5alpha,6alpha(R*)))-
  • (5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5R)-3-[(3-Aminopropyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 3-[(3-Aminopropyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
304.39 g/molcalc.
Exact mass
304.0551 Dacalc.
LogP (octanol/water)
0.23calc.
Topological polar surface area
103.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
6calc.
Heavy atoms
19calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.64calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CC2SC=CN12

O=C1CC2SC=CN12

2 rings, 8 atoms.

27 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Sch 33440 suppliers

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Sch 33440 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sch 33440 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Sch 33440 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Sch 33440, based on the data on this page

What is Sch 33440?

Sch 33440 is a chemical substance with the molecular formula C11H16N2O4S2 and a molar mass of 304.39 g/mol. Its CAS registry number is 81036-52-4. The IUPAC name is (5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the CAS number of Sch 33440?

The CAS registry number of Sch 33440 is 81036-52-4.

What is the molecular formula and weight of Sch 33440?

The molecular formula of Sch 33440 is C11H16N2O4S2 and its molar mass is 304.39 g/mol.

What is Sch 33440 used for?

Known uses and roles of Sch 33440 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Sch 33440 hazardous?

No GHS hazard classification for Sch 33440 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Sch 33440?

Sch 33440 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sch 33440?

Post a free request on CompoundList and suppliers of Sch 33440 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Sch 33440?

Suppliers quote Sch 33440 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Sch 33440

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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