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89664-76-6 | Ethanethioic acid, S-[2-(4-bromophenyl)-2-oxoethyl] ester
CAS No: 89664-76-6 Catalog No: AG0043ID MDL No:
Product Description
Catalog Number:
AG0043ID
Chemical Name:
Ethanethioic acid, S-[2-(4-bromophenyl)-2-oxoethyl] ester
CAS Number:
89664-76-6
Molecular Formula:
C10H9BrO2S
Molecular Weight:
273.1463
IUPAC Name:
S-[2-(4-bromophenyl)-2-oxoethyl] ethanethioate
InChI:
InChI=1S/C10H9BrO2S/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChI Key:
MDLBSHFEZVVVIJ-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Br)CSC(=O)C
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.951g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.144g/mol
Monoisotopic Mass:
271.951g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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