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Home Halogens 2-(2-bromothiophen-3-yl)acetic acid

2-(2-bromothiophen-3-yl)acetic acid

CAS No.:
174454-41-2
Catalog Number:
AG00AN3R
Molecular Formula:
C6H5BrO2S
Molecular Weight:
221.0717
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Product Description
Catalog Number:
AG00AN3R
Chemical Name:
2-(2-bromothiophen-3-yl)acetic acid
CAS Number:
174454-41-2
Molecular Formula:
C6H5BrO2S
Molecular Weight:
221.0717
MDL Number:
MFCD22036014
IUPAC Name:
2-(2-bromothiophen-3-yl)acetic acid
InChI:
InChI=1S/C6H5BrO2S/c7-6-4(1-2-10-6)3-5(8)9/h1-2H,3H2,(H,8,9)
InChI Key:
CGQRDVQJIXQIRB-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccsc1Br
Properties
Complexity:
140  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.919g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
221.068g/mol
Monoisotopic Mass:
219.919g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design. PloS one 20090101
Computer-aided lead optimization: improved small-molecule inhibitor of the zinc endopeptidase of botulinum neurotoxin serotype A. PloS one 20070101
Properties