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13096-15-6 | 3-Pyridinecarboxylic acid, 4-[(2-chloroethyl)thio]-
CAS No: 13096-15-6 Catalog No: AG000V6M MDL No:
Product Description
Catalog Number:
AG000V6M
Chemical Name:
3-Pyridinecarboxylic acid, 4-[(2-chloroethyl)thio]-
CAS Number:
13096-15-6
Molecular Formula:
C8H8ClNO2S
Molecular Weight:
217.6726
IUPAC Name:
4-(2-chloroethylsulfanyl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C8H8ClNO2S/c9-2-4-13-7-1-3-10-5-6(7)8(11)12/h1,3,5H,2,4H2,(H,11,12)
InChI Key:
IHESCFOJBNPJMK-UHFFFAOYSA-N
SMILES:
ClCCSc1ccncc1C(=O)O
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.996g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.667g/mol
Monoisotopic Mass:
216.996g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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