Home Other Building Blocks 2-Thiophenebutanoic acid, methyl ester

2-Thiophenebutanoic acid, methyl ester

CAS No.:
20828-66-4
Catalog Number:
AG002JMJ
Molecular Formula:
C9H12O2S
Molecular Weight:
184.2554
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Product Description
Catalog Number:
AG002JMJ
Chemical Name:
2-Thiophenebutanoic acid, methyl ester
CAS Number:
20828-66-4
Molecular Formula:
C9H12O2S
Molecular Weight:
184.2554
MDL Number:
MFCD07687093
IUPAC Name:
methyl 4-thiophen-2-ylbutanoate
InChI:
InChI=1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3
InChI Key:
FUTXOYOSYBCRBT-UHFFFAOYSA-N
SMILES:
COC(=O)CCCc1cccs1
Properties
Complexity:
148  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.056g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.253g/mol
Monoisotopic Mass:
184.056g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties