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99853-23-3 | Benzenecarbothioic acid, S-(4-bromo-3-oxobutyl) ester
CAS No: 99853-23-3 Catalog No: AG003W3U MDL No:
Product Description
Catalog Number:
AG003W3U
Chemical Name:
Benzenecarbothioic acid, S-(4-bromo-3-oxobutyl) ester
CAS Number:
99853-23-3
Molecular Formula:
C11H11BrO2S
Molecular Weight:
287.1728
IUPAC Name:
S-(4-bromo-3-oxobutyl) benzenecarbothioate
InChI:
InChI=1S/C11H11BrO2S/c12-8-10(13)6-7-15-11(14)9-4-2-1-3-5-9/h1-5H,6-8H2
InChI Key:
VTJZDTVUAMMPFD-UHFFFAOYSA-N
SMILES:
BrCC(=O)CCSC(=O)c1ccccc1
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.966g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.171g/mol
Monoisotopic Mass:
285.966g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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