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89397-99-9 | Octanethioic acid, S-2-pyridinyl ester
CAS No: 89397-99-9 Catalog No: AG003WCC MDL No:
Product Description
Catalog Number:
AG003WCC
Chemical Name:
Octanethioic acid, S-2-pyridinyl ester
CAS Number:
89397-99-9
Molecular Formula:
C13H19NOS
Molecular Weight:
237.3611
IUPAC Name:
S-pyridin-2-yl octanethioate
InChI:
InChI=1S/C13H19NOS/c1-2-3-4-5-6-10-13(15)16-12-9-7-8-11-14-12/h7-9,11H,2-6,10H2,1H3
InChI Key:
JRVYPYKANCYOFX-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)Sc1ccccn1
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.119g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.361g/mol
Monoisotopic Mass:
237.119g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
55.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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