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

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H18N2O4S
Molecular Weight 346.401
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of BENZOYLECGONINE P-ISOTHIOCYANATE

SMILES

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)N=C=S)C(O)=O

InChI

InChIKey=UENCRRVLNBJBNX-LJISPDSOSA-N
InChI=1S/C17H18N2O4S/c1-19-12-6-7-13(19)15(16(20)21)14(8-12)23-17(22)10-2-4-11(5-3-10)18-9-24/h2-5,12-15H,6-8H2,1H3,(H,20,21)/t12-,13+,14-,15+/m0/s1

HIDE SMILES / InChI

Molecular Formula C17H18N2O4S
Molecular Weight 346.401
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
YY17Z8KKN2
Record Status Validated (UNII)
Record Version