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

Details

Stereochemistry RACEMIC
Molecular Formula C5H9NOS2
Molecular Weight 163.261
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of IBERIN

SMILES

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

InChI

InChIKey=LELAOEBVZLPXAZ-UHFFFAOYSA-N
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

HIDE SMILES / InChI

Molecular Formula C5H9NOS2
Molecular Weight 163.261
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 Fri Dec 15 17:54:12 GMT 2023
Edited
by admin
on Fri Dec 15 17:54:12 GMT 2023
Record UNII
RZ680L4LP3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IBERIN
Common Name English
NSC-321801
Code English
1-ISOTHIOCYANATO-3-(METHYLSULFINYL)PROPANE
Systematic Name English
PROPANE, 1-ISOTHIOCYANATO-3-(METHYLSULFINYL)-
Systematic Name English
3-METHYLSULFINYLPROPYL ISOTHIOCYANATE
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID301339465
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY
CHEBI
89494
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY
NSC
321801
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY
FDA UNII
RZ680L4LP3
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY
CAS
505-44-2
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY
PUBCHEM
10455
Created by admin on Fri Dec 15 17:54:12 GMT 2023 , Edited by admin on Fri Dec 15 17:54:12 GMT 2023
PRIMARY