U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C7H13NOS2
Molecular Weight 191.314
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ALYSSIN

SMILES

C[S+]([O-])CCCCCN=C=S

InChI

InChIKey=IUUQPVQTAUKPPB-UHFFFAOYSA-N
InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3

HIDE SMILES / InChI

Molecular Formula C7H13NOS2
Molecular Weight 191.314
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:34:04 GMT 2023
Edited
by admin
on Sat Dec 16 11:34:04 GMT 2023
Record UNII
0929AF184M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALYSSIN
Common Name English
1-ISOTHIOCYANATO-5-(METHYLSULFINYL)PENTANE
Systematic Name English
PENTANE, 1-ISOTHIOCYANATO-5-(METHYLSULFINYL)-
Systematic Name English
ISOTHIOCYANIC ACID, 5-(METHYLSULFINYL)PENTYL ESTER
Common Name English
5-METHYLSULFINYLPENTYLISOTHIOCYANATE
Systematic Name English
ALYSSIN, (±)-
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID50983213
Created by admin on Sat Dec 16 11:34:04 GMT 2023 , Edited by admin on Sat Dec 16 11:34:04 GMT 2023
PRIMARY
CAS
646-23-1
Created by admin on Sat Dec 16 11:34:04 GMT 2023 , Edited by admin on Sat Dec 16 11:34:04 GMT 2023
PRIMARY
PUBCHEM
206035
Created by admin on Sat Dec 16 11:34:04 GMT 2023 , Edited by admin on Sat Dec 16 11:34:04 GMT 2023
PRIMARY
FDA UNII
0929AF184M
Created by admin on Sat Dec 16 11:34:04 GMT 2023 , Edited by admin on Sat Dec 16 11:34:04 GMT 2023
PRIMARY
Related Record Type Details
ENANTIOMER -> RACEMATE
ENANTIOMER -> RACEMATE