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100612-81-5 | Propanoic acid, 2-[(4-formylphenyl)thio]-2-methyl-, ethyl ester
CAS No: 100612-81-5 Catalog No: AG0002I5 MDL No:
Product Description
Catalog Number:
AG0002I5
Chemical Name:
Propanoic acid, 2-[(4-formylphenyl)thio]-2-methyl-, ethyl ester
CAS Number:
100612-81-5
Molecular Formula:
C13H16O3S
Molecular Weight:
252.3293
IUPAC Name:
ethyl 2-(4-formylphenyl)sulfanyl-2-methylpropanoate
InChI:
InChI=1S/C13H16O3S/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11/h5-9H,4H2,1-3H3
InChI Key:
HXSQEIDMLZIWDM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Sc1ccc(cc1)C=O)(C)C
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.082g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.328g/mol
Monoisotopic Mass:
252.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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