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Details

Stereochemistry ACHIRAL
Molecular Formula C8H5NO2S
Molecular Weight 179.196
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 4-ISOTHIOCYANATOBENZOIC ACID

SMILES

OC(=O)C1=CC=C(C=C1)N=C=S

InChI

InChIKey=RBEFRYQKJYMLCC-UHFFFAOYSA-N
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)

HIDE SMILES / InChI

Molecular Formula C8H5NO2S
Molecular Weight 179.196
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 Tue Apr 01 19:49:53 GMT 2025
Edited
by admin
on Tue Apr 01 19:49:53 GMT 2025
Record UNII
G83CC6APM6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-ISOTHIOCYANATOBENZOIC ACID
Systematic Name English
NSC-52064
Preferred Name English
BENZOIC ACID, 4-ISOTHIOCYANATO-
Systematic Name English
4-CARBOXYPHENYL ISOTHIOCYANATE
Systematic Name English
P-ISOTHIOCYANATOBENZOIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
G83CC6APM6
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY
EPA CompTox
DTXSID90175579
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY
PUBCHEM
242946
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY
CHEBI
64464
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY
CAS
2131-62-6
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY
NSC
52064
Created by admin on Tue Apr 01 19:49:53 GMT 2025 , Edited by admin on Tue Apr 01 19:49:53 GMT 2025
PRIMARY