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89398-00-5 | Butanethioic acid, 2,2-diethyl-, S-2-pyridinyl ester
CAS No: 89398-00-5 Catalog No: AG003WJP MDL No:
Product Description
Catalog Number:
AG003WJP
Chemical Name:
Butanethioic acid, 2,2-diethyl-, S-2-pyridinyl ester
CAS Number:
89398-00-5
Molecular Formula:
C13H19NOS
Molecular Weight:
237.3611
IUPAC Name:
S-pyridin-2-yl 2,2-diethylbutanethioate
InChI:
InChI=1S/C13H19NOS/c1-4-13(5-2,6-3)12(15)16-11-9-7-8-10-14-11/h7-10H,4-6H2,1-3H3
InChI Key:
WVMYXSWYKVAEBZ-UHFFFAOYSA-N
SMILES:
CCC(C(=O)Sc1ccccn1)(CC)CC
Properties
Complexity:
218
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:
6
Topological Polar Surface Area:
55.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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