3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid

C11H12O3S — CID 56995833

IUPAC3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
SMILESCC(=O)C(C(=O)O)C(S)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-7(12)9(11(13)14)10(15)8-5-3-2-4-6-8/h2-6,9-10,15H,1H3,(H,13,14)
InChIKeyYJKBRGAXJIVPMY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.95
Rot. Bonds4

About 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid

3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid (PubChem CID 56995833) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid.

Molecular Properties

Compound Name3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
PubChem CID56995833
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
SMILESCC(=O)C(C(=O)O)C(S)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-7(12)9(11(13)14)10(15)8-5-3-2-4-6-8/h2-6,9-10,15H,1H3,(H,13,14)
InChIKeyYJKBRGAXJIVPMY-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-phenylbutanoic acid
CID 12561389
3-amino-4-phenyl-4-sulfanylbutan-2-one
CID 159734825
2-[anilino(phenyl)methyl]-3-oxobutanoic acid
CID 57120250
2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid
CID 88674810
3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 162160697
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
CID 138982358
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
3-acetyl-4-phenyldecane-2,6-dione
CID 101488096
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid?
The IUPAC name of 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid (CID 56995833) is 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid.
What is the SMILES notation for 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid?
The canonical SMILES for 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid is CC(=O)C(C(=O)O)C(S)c1ccccc1.
What is the InChIKey of 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid?
The InChIKey is YJKBRGAXJIVPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7(12)9(11(13)14)10(15)8-5-3-2-4-6-8/h2-6,9-10,15H,1H3,(H,13,14).
What are the key properties of 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid?
3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid is sourced from PubChem (CID 56995833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).