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Nitriles, nitro and azo compounds

Alyssin

Also known as 1-Isothiocyanato-5-(methylsulfinyl)pentane, 1-isothiocyanato-5-methylsulfinylpentane, Pentane, 1-isothiocyanato-5-(methylsulfinyl)-

CAS 646-23-1Formula C7H13NOS2Molar mass 191.32 g/mol
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Alyssin chemical structure, C7H13NOS2, CAS 646-23-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
646-23-1
Formula
C7H13NOS2
Molar mass
191.32 g/mol
HS code
293090
Category
Nitriles, nitro and azo compounds

What is Alyssin?

Plain description, key identifiers and synonyms

1-isothiocyanato-5-(methylsulfinyl)pentane is a sulfoxide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-isothiocyanato-5-methylsulfinylpentane
CAS number
646-23-1 CAS number cross-checked
Molecular formula
C7H13NOS2
UNII
0929AF184M
MDL number
MFCD00214145
InChIKey
IUUQPVQTAUKPPB-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3
SMILES (canonical and isomeric)
CS(=O)CCCCCN=C=S

Synonyms

  • 1-Isothiocyanato-5-(methylsulfinyl)pentane
  • 1-isothiocyanato-5-methylsulfinylpentane
  • Pentane, 1-isothiocyanato-5-(methylsulfinyl)-
  • Alyssin, (S)-
  • Alyssin, (R)-
  • 5-Methylsulfinylpentylisothiocyanate
  • 1-Isothiocyanato-5-(methylsulfonyl)-pentane
  • Isothiocyanic acid, 5-(methylsulfinyl)pentyl ester
  • 5-methylsulfinylpentyl isothiocyanate
  • 1-isothiocyanato-5-methanesulfinylpentane
  • R,S-alyssin
  • Alyssin sulfone
  • Alyssin, (+/-)-
  • 5-(Methylsulfinyl)-pentyl isothiocyanate
  • 1-isothiocyanato-5-methylsulfinyl-pentane
  • 1-Isothiocyanato-5-(methanesulfinyl)pentane
  • 1-Isothiocyanato-5- (methylsulfinyl)-pentane
  • REF.: SCIFINDER (Spectrum in accordance with the one in Scifinder)

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
191.32 g/molcalc.
Exact mass
191.0439 Dacalc.
LogP (octanol/water)
1.64calc.
Topological polar surface area
29.43 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
6calc.
Heavy atoms
11calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.86calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

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.

Alyssin suppliers

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Alyssin 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 Alyssin is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Alyssin, based on the data on this page

What is Alyssin?

1-isothiocyanato-5-(methylsulfinyl)pentane is a sulfoxide.

What is the CAS number of Alyssin?

The CAS registry number of Alyssin is 646-23-1.

What is the molecular formula and weight of Alyssin?

The molecular formula of Alyssin is C7H13NOS2 and its molar mass is 191.32 g/mol.

What is Alyssin used for?

Known uses and roles of Alyssin include building blocks in research and laboratory.

Is Alyssin hazardous?

No GHS hazard classification for Alyssin 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 Alyssin?

Alyssin is usually classified under HS code 293090 (Organo-sulphur compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Alyssin?

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

What is the price of Alyssin?

Suppliers quote Alyssin 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 Alyssin

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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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