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Details

Stereochemistry ACHIRAL
Molecular Formula C13H16N2O3S2
Molecular Weight 312.408
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)BENZENESULFONIC ACID

SMILES

CC1=CC(C)(C)NC(=S)N1C2=CC=CC(=C2)S(O)(=O)=O

InChI

InChIKey=CZPJICORFJDWLW-UHFFFAOYSA-N
InChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-5-4-6-11(7-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)

HIDE SMILES / InChI

Molecular Formula C13H16N2O3S2
Molecular Weight 312.408
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:30:57 GMT 2025
Edited
by admin
on Tue Apr 01 19:30:57 GMT 2025
Record UNII
K92ZJE8P4S
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NSC-5808
Preferred Name English
3-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)BENZENESULFONIC ACID
Systematic Name English
BENZENESULFONIC ACID, 3-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)-
Systematic Name English
2(1H)-PYRIMIDINETHIONE, 3,4-DIHYDRO-4,4,6-TRIMETHYL-1-(3-SULFOPHENYL)-
Systematic Name English
BENZENESULFONIC ACID, 3-(3,4-DIHYDRO-4,4,6-TRIMETHYL-2-THIOXO-1(2H)-PYRIMIDINYL)-
Systematic Name English
Code System Code Type Description
PUBCHEM
3034161
Created by admin on Tue Apr 01 19:30:57 GMT 2025 , Edited by admin on Tue Apr 01 19:30:57 GMT 2025
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FDA UNII
K92ZJE8P4S
Created by admin on Tue Apr 01 19:30:57 GMT 2025 , Edited by admin on Tue Apr 01 19:30:57 GMT 2025
PRIMARY
CAS
5423-40-5
Created by admin on Tue Apr 01 19:30:57 GMT 2025 , Edited by admin on Tue Apr 01 19:30:57 GMT 2025
PRIMARY
EPA CompTox
DTXSID70202579
Created by admin on Tue Apr 01 19:30:57 GMT 2025 , Edited by admin on Tue Apr 01 19:30:57 GMT 2025
PRIMARY
NSC
5808
Created by admin on Tue Apr 01 19:30:57 GMT 2025 , Edited by admin on Tue Apr 01 19:30:57 GMT 2025
PRIMARY