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100058-70-6 | Benzoic acid, 2-(ethylthio)-, ethyl ester
CAS No: 100058-70-6 Catalog No: AG0000S0 MDL No:
Product Description
Catalog Number:
AG0000S0
Chemical Name:
Benzoic acid, 2-(ethylthio)-, ethyl ester
CAS Number:
100058-70-6
Molecular Formula:
C11H14O2S
Molecular Weight:
210.2927
IUPAC Name:
ethyl 2-ethylsulfanylbenzoate
InChI:
InChI=1S/C11H14O2S/c1-3-13-11(12)9-7-5-6-8-10(9)14-4-2/h5-8H,3-4H2,1-2H3
InChI Key:
KPBGTWGFCNKPOM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccccc1SCC
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.071g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.291g/mol
Monoisotopic Mass:
210.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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