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101952-74-3 | 3-Pyridinecarboxylic acid, 2-[(3-pyridinylmethyl)thio]ethyl ester
CAS No: 101952-74-3 Catalog No: AG00062N MDL No:
Product Description
Catalog Number:
AG00062N
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(3-pyridinylmethyl)thio]ethyl ester
CAS Number:
101952-74-3
Molecular Formula:
C14H14N2O2S
Molecular Weight:
274.3382
IUPAC Name:
2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate
InChI:
InChI=1S/C14H14N2O2S/c17-14(13-4-2-6-16-10-13)18-7-8-19-11-12-3-1-5-15-9-12/h1-6,9-10H,7-8,11H2
InChI Key:
TWRHWXDYSHWBEW-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)OCCSCc1cccnc1
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.078g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.338g/mol
Monoisotopic Mass:
274.078g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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