1,2,5-Dithiazepane
Key facts
What buyers check first
- CAS number
- 98354-47-3
- Formula
- C4H9NS2
- Molar mass
- 135.26 g/mol
- EC number
- 824-956-0
- HS code
- 293499
- Category
- Heterocyclic building blocks
What is 1,2,5-Dithiazepane?
Plain description, key identifiers and synonyms
1,2,5-Dithiazepane is a chemical substance with the molecular formula C4H9NS2 and a molar mass of 135.26 g/mol. Its CAS registry number is 98354-47-3.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 1,2,5-dithiazepane
- CAS number
- 98354-47-3
- EC number
- 824-956-0
- Molecular formula
- C4H9NS2
- InChIKey
- LQZPWKIAEIOFEI-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NS2/c1-3-6-7-4-2-5-1/h5H,1-4H2
- SMILES (canonical and isomeric)
- C1CSSCCN1
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 | 135.26 g/molcalc.Computed value |
|---|---|
| Exact mass | 135.0176 Dacalc.Computed value |
| LogP (octanol/water) | 0.97calc.Computed value |
| Topological polar surface area | 12.03 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 0calc.Computed value |
| Heavy atoms | 7calc.Computed value |
| Rings | 1calc.Computed value |
| Aromatic rings | 0calc.Computed value |
| Fraction sp3 carbons | 1calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
C1CSSCCN1
1 ring, 7 atoms. This chemical is the scaffold itself.
15 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H227Combustible liquid.
- H302Harmful if swallowed.
- H314Causes severe skin burns and eye damage.
- H335May cause respiratory irritation.
Precautionary statements (22)
- P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
- P260Do not breathe dust, fume, gas, mist, vapours or spray.
- P261Avoid breathing dust, fume, gas, mist, vapours or spray.
- P264Wash skin thoroughly after handling.
- P270Do not eat, drink or smoke when using this product.
- P271Use only outdoors or in a well-ventilated area.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P301 + P317If swallowed: Get medical help.
- P301 + P330 + P331If swallowed: Rinse mouth. Do not induce vomiting.
- P302 + P361 + P354If on skin: Take off immediately all contaminated clothing. Immediately rinse with water for several minutes.
- P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
- P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
- P316Get emergency medical help immediately.
- P319Get medical help if you feel unwell.
- P321Specific treatment (see supplemental first aid instructions on the label).
- P330Rinse mouth.
- P363Wash contaminated clothing before reuse.
- P370 + P378In case of fire: Use appropriate media to extinguish.
- P403Store in a well-ventilated place.
- P403 + P233Store in a well-ventilated place. Keep container tightly closed.
- P405Store locked up.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aid1,2,5-Dithiazepane suppliers
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1,2,5-Dithiazepane price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
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 1,2,5-Dithiazepane is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for 1,2,5-Dithiazepane is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
Quick answers about 1,2,5-Dithiazepane, based on the data on this page
What is 1,2,5-Dithiazepane?
What is the CAS number of 1,2,5-Dithiazepane?
What is the molecular formula and weight of 1,2,5-Dithiazepane?
What is 1,2,5-Dithiazepane used for?
Is 1,2,5-Dithiazepane hazardous?
What is the HS code of 1,2,5-Dithiazepane?
Where can I buy 1,2,5-Dithiazepane?
What is the price of 1,2,5-Dithiazepane?
Guides for buyers
Practical guides that help when you source, ship or handle 1,2,5-Dithiazepane
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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