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1261964-02-6 | 3-Pyridinecarboxylic acid, 5-[2-(methylthio)phenyl]-
CAS No: 1261964-02-6 Catalog No: AG000S9I MDL No:MFCD18317425
Product Description
Catalog Number:
AG000S9I
Chemical Name:
3-Pyridinecarboxylic acid, 5-[2-(methylthio)phenyl]-
CAS Number:
1261964-02-6
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
MDL Number:
MFCD18317425
IUPAC Name:
5-(2-methylsulfanylphenyl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C13H11NO2S/c1-17-12-5-3-2-4-11(12)9-6-10(13(15)16)8-14-7-9/h2-8H,1H3,(H,15,16)
InChI Key:
JWTQHAHPYZFVKZ-UHFFFAOYSA-N
SMILES:
CSc1ccccc1c1cncc(c1)C(=O)O
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.296g/mol
Monoisotopic Mass:
245.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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