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Home > Pyridines > 338778-95-3
338778-95-3 | 2-[(cyanomethyl)sulfanyl]pyridin-1-ium-1-olate
CAS No: 338778-95-3 Catalog No: AG00IR4A MDL No:MFCD00173107
Product Description
Catalog Number:
AG00IR4A
Chemical Name:
2-[(cyanomethyl)sulfanyl]pyridin-1-ium-1-olate
CAS Number:
338778-95-3
Molecular Formula:
C7H6N2OS
Molecular Weight:
166.2003
MDL Number:
MFCD00173107
IUPAC Name:
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetonitrile
InChI:
InChI=1S/C7H6N2OS/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2
InChI Key:
RQXNZNNQTMMIQV-UHFFFAOYSA-N
SMILES:
N#CCSc1cccc[n+]1[O-]
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.02g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.198g/mol
Monoisotopic Mass:
166.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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