2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid

C12H14O3S — CID 172849311

IUPAC2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
SMILESCSc1ccc(CC(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H14O3S/c1-8(13)11(12(14)15)7-9-3-5-10(16-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyXVTSPMKTTRKDKL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid

2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid (PubChem CID 172849311) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
PubChem CID172849311
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
SMILESCSc1ccc(CC(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H14O3S/c1-8(13)11(12(14)15)7-9-3-5-10(16-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyXVTSPMKTTRKDKL-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
CID 152789965
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid (CID 172849311) is 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid is CSc1ccc(CC(C(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The InChIKey is XVTSPMKTTRKDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8(13)11(12(14)15)7-9-3-5-10(16-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid?
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid is sourced from PubChem (CID 172849311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).