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52414-72-9 | Ethyl 2-(benzylsulfanyl)propanoate
CAS No: 52414-72-9 Catalog No: AG01FE9L MDL No:MFCD16045030
Product Description
Catalog Number:
AG01FE9L
Chemical Name:
Ethyl 2-(benzylsulfanyl)propanoate
CAS Number:
52414-72-9
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
MDL Number:
MFCD16045030
IUPAC Name:
ethyl 2-benzylsulfanylpropanoate
InChI:
InChI=1S/C12H16O2S/c1-3-14-12(13)10(2)15-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI Key:
KIQWCXXXGXNNGQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(SCc1ccccc1)C
Properties
Complexity:
188
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:
6
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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