2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid

C14H16O4S — CID 139730460

IUPAC2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
SMILESCC(=O)SCC(CC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H16O4S/c1-9-4-3-5-11(6-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyIXQOVBAAEXIELG-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.55
Rot. Bonds6

About 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid

2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid (PubChem CID 139730460) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
PubChem CID139730460
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
SMILESCC(=O)SCC(CC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H16O4S/c1-9-4-3-5-11(6-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyIXQOVBAAEXIELG-UHFFFAOYSA-N
XLogP2.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
3-(ethylamino)-1-(3-methylphenyl)butan-1-one
CID 116566722
3-methylbenzoic acid
CID 7418
1-(3-methylphenyl)butan-1-one
CID 4304992
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid (CID 139730460) is 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid is CC(=O)SCC(CC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is IXQOVBAAEXIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-9-4-3-5-11(6-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid?
2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 139730460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).