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89039-90-7 | Propanoic acid, 2-bromo-, 2-[(phenylmethyl)thio]ethyl ester
CAS No: 89039-90-7 Catalog No: AG0043BV MDL No:
Product Description
Catalog Number:
AG0043BV
Chemical Name:
Propanoic acid, 2-bromo-, 2-[(phenylmethyl)thio]ethyl ester
CAS Number:
89039-90-7
Molecular Formula:
C12H15BrO2S
Molecular Weight:
303.2153
IUPAC Name:
2-benzylsulfanylethyl 2-bromopropanoate
InChI:
InChI=1S/C12H15BrO2S/c1-10(13)12(14)15-7-8-16-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChI Key:
GYAFDERPLCDHFA-UHFFFAOYSA-N
SMILES:
O=C(C(Br)C)OCCSCc1ccccc1
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.998g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.214g/mol
Monoisotopic Mass:
301.998g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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