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Home > Pyridines > 161604-52-0
161604-52-0 | 4(1H)-Pyridinethione, 1-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-
CAS No: 161604-52-0 Catalog No: AG001VQS MDL No:
Product Description
Catalog Number:
AG001VQS
Chemical Name:
4(1H)-Pyridinethione, 1-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-
CAS Number:
161604-52-0
Molecular Formula:
C9H13NO3S
Molecular Weight:
215.2694
IUPAC Name:
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-4-thione
InChI:
InChI=1S/C9H13NO3S/c11-5-9(6-12,7-13)10-3-1-8(14)2-4-10/h1-4,11-13H,5-7H2
InChI Key:
MLRMXKITIYRXRC-UHFFFAOYSA-N
SMILES:
OCC(n1ccc(=S)cc1)(CO)CO
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.062g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
215.267g/mol
Monoisotopic Mass:
215.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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