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101952-56-1 | 3-Pyridinecarboxylic acid, 2-(butylthio)ethyl ester
CAS No: 101952-56-1 Catalog No: AG00061U MDL No:
Product Description
Catalog Number:
AG00061U
Chemical Name:
3-Pyridinecarboxylic acid, 2-(butylthio)ethyl ester
CAS Number:
101952-56-1
Molecular Formula:
C12H17NO2S
Molecular Weight:
239.3339
IUPAC Name:
2-butylsulfanylethyl pyridine-3-carboxylate
InChI:
InChI=1S/C12H17NO2S/c1-2-3-8-16-9-7-15-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
InChI Key:
NCQRKPBHENVSNU-UHFFFAOYSA-N
SMILES:
CCCCSCCOC(=O)c1cccnc1
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.098g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.333g/mol
Monoisotopic Mass:
239.098g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
64.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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