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125496-23-3 | Methanethioic acid, S-1H-benzimidazol-2-yl ester
CAS No: 125496-23-3 Catalog No: AG000NQ7 MDL No:MFCD28157413
Product Description
Catalog Number:
AG000NQ7
Chemical Name:
Methanethioic acid, S-1H-benzimidazol-2-yl ester
CAS Number:
125496-23-3
Molecular Formula:
C8H6N2OS
Molecular Weight:
178.2110
MDL Number:
MFCD28157413
IUPAC Name:
S-(1H-benzimidazol-2-yl) methanethioate
InChI:
InChI=1S/C8H6N2OS/c11-5-12-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
InChI Key:
SNQCRBAYKYPUIH-UHFFFAOYSA-N
SMILES:
O=CSc1nc2c([nH]1)cccc2
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.209g/mol
Monoisotopic Mass:
178.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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