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1442-02-0 | Benzoic acid, 3-(methylthio)-, ethyl ester
CAS No: 1442-02-0 Catalog No: AG001J4D MDL No:
Product Description
Catalog Number:
AG001J4D
Chemical Name:
Benzoic acid, 3-(methylthio)-, ethyl ester
CAS Number:
1442-02-0
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
IUPAC Name:
ethyl 3-methylsulfanylbenzoate
InChI:
InChI=1S/C10H12O2S/c1-3-12-10(11)8-5-4-6-9(7-8)13-2/h4-7H,3H2,1-2H3
InChI Key:
DXATWXQPWLCGPA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)SC
NSC Number:
58103
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.264g/mol
Monoisotopic Mass:
196.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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