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101952-79-8 | 3-Pyridinecarboxylic acid, 5-thiocyanatopentyl ester
CAS No: 101952-79-8 Catalog No: AG00062K MDL No:
Product Description
Catalog Number:
AG00062K
Chemical Name:
3-Pyridinecarboxylic acid, 5-thiocyanatopentyl ester
CAS Number:
101952-79-8
Molecular Formula:
C12H14N2O2S
Molecular Weight:
250.3168
IUPAC Name:
5-thiocyanatopentyl pyridine-3-carboxylate
InChI:
InChI=1S/C12H14N2O2S/c13-10-17-8-3-1-2-7-16-12(15)11-5-4-6-14-9-11/h4-6,9H,1-3,7-8H2
InChI Key:
MIEUZIWGYDQEJP-UHFFFAOYSA-N
SMILES:
N#CSCCCCCOC(=O)c1cccnc1
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.078g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.316g/mol
Monoisotopic Mass:
250.078g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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