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55460-35-0 | Acetonitrile, (1H-benzimidazol-2-ylthio)- (9CI)
CAS No: 55460-35-0 Catalog No: AG00DMCC MDL No:MFCD00520508
Product Description
Catalog Number:
AG00DMCC
Chemical Name:
Acetonitrile, (1H-benzimidazol-2-ylthio)- (9CI)
CAS Number:
55460-35-0
Molecular Formula:
C9H7N3S
Molecular Weight:
189.2370
MDL Number:
MFCD00520508
IUPAC Name:
2-(1H-benzimidazol-2-ylsulfanyl)acetonitrile
InChI:
InChI=1S/C9H7N3S/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2,(H,11,12)
InChI Key:
WJJCHVFVLQOWDX-UHFFFAOYSA-N
SMILES:
N#CCSc1nc2c([nH]1)cccc2
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.036g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
189.236g/mol
Monoisotopic Mass:
189.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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