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1249700-29-5 | Ethyl 2-[(3-methylphenyl)sulfanyl]propanoate
CAS No: 1249700-29-5 Catalog No: AG01FALI MDL No:MFCD16089613
Product Description
Catalog Number:
AG01FALI
Chemical Name:
Ethyl 2-[(3-methylphenyl)sulfanyl]propanoate
CAS Number:
1249700-29-5
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
MDL Number:
MFCD16089613
IUPAC Name:
ethyl 2-(3-methylphenyl)sulfanylpropanoate
InChI:
InChI=1S/C12H16O2S/c1-4-14-12(13)10(3)15-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
InChI Key:
FNOCQORSHOERCB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Sc1cccc(c1)C)C
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.318g/mol
Monoisotopic Mass:
224.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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