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101952-78-7 | 3-Pyridinecarboxylic acid, 6-thiocyanatohexyl ester
CAS No: 101952-78-7 Catalog No: AG00062L MDL No:
Product Description
Catalog Number:
AG00062L
Chemical Name:
3-Pyridinecarboxylic acid, 6-thiocyanatohexyl ester
CAS Number:
101952-78-7
Molecular Formula:
C13H16N2O2S
Molecular Weight:
264.3433
IUPAC Name:
6-thiocyanatohexyl pyridine-3-carboxylate
InChI:
InChI=1S/C13H16N2O2S/c14-11-18-9-4-2-1-3-8-17-13(16)12-6-5-7-15-10-12/h5-7,10H,1-4,8-9H2
InChI Key:
IESWZNJPBAPLIE-UHFFFAOYSA-N
SMILES:
N#CSCCCCCCOC(=O)c1cccnc1
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.093g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.343g/mol
Monoisotopic Mass:
264.093g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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