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22988-52-9 | 2-Thiophenebutanoic acid, 5-methyl-γ-oxo-
CAS No: 22988-52-9 Catalog No: AG002LS5 MDL No:MFCD06201682
Product Description
Catalog Number:
AG002LS5
Chemical Name:
2-Thiophenebutanoic acid, 5-methyl-γ-oxo-
CAS Number:
22988-52-9
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
MDL Number:
MFCD06201682
IUPAC Name:
4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
InChI:
InChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
InChI Key:
BBGWOJJYYCDOAN-UHFFFAOYSA-N
SMILES:
Cc1ccc(s1)C(=O)CCC(=O)O
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.236g/mol
Monoisotopic Mass:
198.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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