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869853-73-6 | Benzenepropanoic acid,4-mercapto-a,a-dimethyl-, ethyl ester
CAS No: 869853-73-6 Catalog No: AG004NX3 MDL No:
Product Description
Catalog Number:
AG004NX3
Chemical Name:
Benzenepropanoic acid,4-mercapto-a,a-dimethyl-, ethyl ester
CAS Number:
869853-73-6
Molecular Formula:
C13H18O2S
Molecular Weight:
238.3458
IUPAC Name:
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
InChI:
InChI=1S/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3
InChI Key:
GARCOZSVVMBQFJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Cc1ccc(cc1)S)(C)C
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.103g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.345g/mol
Monoisotopic Mass:
238.103g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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