8-Methylsulfinyloctyl isothiocyanate
Basic information
- CAS
31456-68-5- Standard SMILES
CS(=O)CCCCCCCCN=C=S- InChIKey
BCRXKWOQVFKZAG-UHFFFAOYSA-N- Molecular formula
- C10H19NOS2
- Average molar mass
- 233.4 g/mol
- Monoisotopic mass
- 233.09080658
Overview
8-(methylsulfinyl)octyl isothiocyanate is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as an allelochemical and a plant metabolite. It is a sulfoxide and an isothiocyanate. It derives from a hydride of an octane.
Names & identifiers
- Preferred name
- 8-Methylsulfinyloctyl isothiocyanate
- IUPAC
- 1-isothiocyanato-8-methylsulfinyloctane
- English name
- 1-Isothiocyanato-8-(methylsulfinyl)-octane
- Molecular formula
- C10H19NOS2
- Molecular weight
- 233.39
Names & synonyms
8-methylsulfinyloctyl isothiocyanate8-(Methylsulfinyl)octyl isothiocyanate1-isothiocyanato-8-methylsulfinyloctaneCHEBI:91152RefChem:107476375272-81-01-isothiocyanato-8-(methylsulfinyl)octaneOctane, 1-isothiocyanato-8-(methylsulfinyl)-1-isothiocyanato-8-methanesulfinyloctane1-Isothiocyanato-8-(methylsulfinyl)-octane8-(Methylsulfinyl) Octyl IsothiocyanateHirsutin?
Show more names
8-MeSO-octyl-NCS1-isothiocyanato-8-methylsulfinyl-octaneorb1984416SCHEMBL2485837SCHEMBL286057018-methylsulfinoctyl isothiocyanateDTXSID40430802MFCD03093722
Database identifiers
- CAS
31456-68-5、75272-81-0- PubChem CID
- 9794659
- DTXSID
DTXSID40430802- ChEBI
CHEBI:91152- Nikkaji
- J1.151.544D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- form
- Liquid
- color
- Light yellow to yellow
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses8-Methylsulfinyloctyl isothiocyanate, an isothiocyanate, has antimicrobial activity and remarkable inhibitory activity against plant growth[1]. 8-Methylsulfinyloctyl isothiocyanate impair COX-2 mediated inflammatory responses in LPS stimulated raw macrophages[2].
Additional notes
DefinitionChEBI: 8-(methylsulfinyl)octyl isothiocyanate is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.
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