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101952-70-9 | 3-Pyridinecarboxylic acid, 2-[(2-phenylethyl)thio]ethyl ester
CAS No: 101952-70-9 Catalog No: AG00062P MDL No:
Product Description
Catalog Number:
AG00062P
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(2-phenylethyl)thio]ethyl ester
CAS Number:
101952-70-9
Molecular Formula:
C16H17NO2S
Molecular Weight:
287.3767
IUPAC Name:
2-(2-phenylethylsulfanyl)ethyl pyridine-3-carboxylate
InChI:
InChI=1S/C16H17NO2S/c18-16(15-7-4-9-17-13-15)19-10-12-20-11-8-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2
InChI Key:
AKFDAYXHDDOXQC-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)OCCSCCc1ccccc1
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.098g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.377g/mol
Monoisotopic Mass:
287.098g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
64.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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