2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid

C12H14O3S — CID 67892598

IUPAC2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
SMILESCSCC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S/c1-16-8-10(12(14)15)7-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyJOLMQZVRADJWQH-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.32
Rot. Bonds6

About 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid

2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid (PubChem CID 67892598) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
PubChem CID67892598
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
SMILESCSCC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S/c1-16-8-10(12(14)15)7-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyJOLMQZVRADJWQH-UHFFFAOYSA-N
XLogP2.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 139603747
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
CID 139730460
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
CID 102062575
2-(methylsulfanylmethyl)-4-oxopentanoic acid
CID 157156436
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid (CID 67892598) is 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid is CSCC(CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid?
The InChIKey is JOLMQZVRADJWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-16-8-10(12(14)15)7-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid?
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 67892598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).