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

Details

Stereochemistry ACHIRAL
Molecular Formula C12H13ClN2O4S
Molecular Weight 316.761
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-Chlorocyclohexyl 2,4-dinitrophenyl sulfide

SMILES

[O-][N+](=O)C1=CC(=C(SC2CCCCC2Cl)C=C1)[N+]([O-])=O

InChI

InChIKey=LTAJOOMBQCYMBL-UHFFFAOYSA-N
InChI=1S/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2

HIDE SMILES / InChI

Molecular Formula C12H13ClN2O4S
Molecular Weight 316.761
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 12:14:40 GMT 2025
Edited
by admin
on Wed Apr 02 12:14:40 GMT 2025
Record UNII
VT69E56PEV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NSC-2543
Preferred Name English
2-Chlorocyclohexyl 2,4-dinitrophenyl sulfide
Common Name English
Benzene, 1-[(2-chlorocyclohexyl)thio]-2,4-dinitro-
Systematic Name English
Sulfide, 2-chlorocyclohexyl 2,4-dinitrophenyl
Systematic Name English
1-[(2-Chlorocyclohexyl)thio]-2,4-dinitrobenzene
Systematic Name English
Code System Code Type Description
NSC
2543
Created by admin on Wed Apr 02 12:14:40 GMT 2025 , Edited by admin on Wed Apr 02 12:14:40 GMT 2025
PRIMARY
PUBCHEM
94779
Created by admin on Wed Apr 02 12:14:40 GMT 2025 , Edited by admin on Wed Apr 02 12:14:40 GMT 2025
PRIMARY
CAS
5330-96-1
Created by admin on Wed Apr 02 12:14:40 GMT 2025 , Edited by admin on Wed Apr 02 12:14:40 GMT 2025
PRIMARY
FDA UNII
VT69E56PEV
Created by admin on Wed Apr 02 12:14:40 GMT 2025 , Edited by admin on Wed Apr 02 12:14:40 GMT 2025
PRIMARY
EPA CompTox
DTXSID30967894
Created by admin on Wed Apr 02 12:14:40 GMT 2025 , Edited by admin on Wed Apr 02 12:14:40 GMT 2025
PRIMARY