Basic information
- CAS
129244-98-0- Standard SMILES
CS(=O)CCCCCCCN=C=S- InChIKey
OGYHCBGORZWBPH-UHFFFAOYSA-N- Molecular formula
- C9H17NOS2
- Average molar mass
- 219.4 g/mol
- Monoisotopic mass
- 219.07515651
Overview
1-isothiocyanato-7-(methylsulfinyl)heptane is a sulfoxide.
Names & identifiers
- Preferred name
- 7-Methylsulfinylheptyl isothiocyanate
- IUPAC
- 1-isothiocyanato-7-methylsulfinylheptane
- English name
- 1-Isothiocyanato-7-(methylsulfinyl)-heptane
- Molecular formula
- C9H17NOS2
- Molecular weight
- 219.37
Names & synonyms
129244-98-07-methylsulfinylheptyl isothiocyanateRefChem:1063937-MITC1-Isothiocyanato-7-(methylsulfinyl)heptane1-isothiocyanato-7-methylsulfinylheptaneHeptane, 1-isothiocyanato-7-(methylsulfinyl)-DTXSID604315781-ISOTHIOCYANATO-7-METHANESULFINYLHEPTANEorb2646276SCHEMBL1607124CHEBI:138800
Show more names
7-methyl sulphinyl heptyl isothiocyanate
OGYHCBGORZWBPH-UHFFFAOYSA-N7-methylsulphinylheptyl isothiocyanateHY-W7211191-Isothiocyanato-7-(methanesulfinyl)heptane1-Isothiocyanato-7-(methylsulfinyl)-heptaneCS-0825933I7456T88572
Database identifiers
- CAS
129244-98-0- PubChem CID
- 9837367
- DTXSID
DTXSID60431578- ChEBI
CHEBI:138800- Nikkaji
- J2.379.572H、J385.661E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- LogP
- 1.562 · 1.562 (est)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses7-Methylsulfinylheptyl isothiocyanate is found in wasabi (Wasabi japonica) root, as well as in watercress. It is a potent inducer of phase II enzymes, which are associated with enhanced excretion of carcinogens, and was discovered as an inhibitor of glycogen synthase kinase-3β.
Suppliers3 total
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 1-isothiocyanato-7-(methylsulfinyl)heptane is a sulfoxide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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