2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid

C9H10O3S — CID 20529994

IUPAC2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
SMILESCC(CC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C9H10O3S/c1-6(9(11)12)4-8(10)7-2-3-13-5-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyULGSPRNKRBMUCS-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid

2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid (PubChem CID 20529994) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
PubChem CID20529994
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
SMILESCC(CC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C9H10O3S/c1-6(9(11)12)4-8(10)7-2-3-13-5-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyULGSPRNKRBMUCS-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
CID 24864782
(3R)-4,4,4-trifluoro-3-hydroxy-1-thiophen-3-ylbutan-1-one
CID 125492390
3-amino-2-methyl-1-thiophen-3-ylpropan-1-one
CID 116564427
4-methyl-2-(thiophene-3-carbonylamino)pentanoic acid
CID 16775253
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid (CID 20529994) is 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid is CC(CC(=O)c1ccsc1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid?
The InChIKey is ULGSPRNKRBMUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-6(9(11)12)4-8(10)7-2-3-13-5-7/h2-3,5-6H,4H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid?
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid has a molecular weight of 198.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 20529994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).