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Details

Stereochemistry ACHIRAL
Molecular Formula C15H22N4O4S.ClH
Molecular Weight 390.886
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of S-Carbethoxythiamine hydrochloride

SMILES

Cl.CCOC(=O)S\C(CCO)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O

InChI

InChIKey=HIZLKYGCESXZCL-RSGUCCNWSA-N
InChI=1S/C15H22N4O4S.ClH/c1-4-23-15(22)24-13(5-6-20)10(2)19(9-21)8-12-7-17-11(3)18-14(12)16;/h7,9,20H,4-6,8H2,1-3H3,(H2,16,17,18);1H/b13-10+;

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C15H22N4O4S
Molecular Weight 354.425
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
HNP62P4LDS
Record Status Validated (UNII)
Record Version