3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid

C15H20O3S — CID 88681507

IUPAC3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
SMILESCC(=O)CCc1c(C)cc(CC(S)C(=O)O)cc1C
InChIInChI=1S/C15H20O3S/c1-9-6-12(8-14(19)15(17)18)7-10(2)13(9)5-4-11(3)16/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyALZGERIBQUWPHW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.75
Rot. Bonds6

About 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid

3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid (PubChem CID 88681507) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
PubChem CID88681507
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
SMILESCC(=O)CCc1c(C)cc(CC(S)C(=O)O)cc1C
InChIInChI=1S/C15H20O3S/c1-9-6-12(8-14(19)15(17)18)7-10(2)13(9)5-4-11(3)16/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyALZGERIBQUWPHW-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
CID 88683262
3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid
CID 60795029
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
CID 57437403
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
4-(3-iodo-4-methylphenyl)butan-2-one
CID 130470899

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid (CID 88681507) is 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid is CC(=O)CCc1c(C)cc(CC(S)C(=O)O)cc1C.
What is the InChIKey of 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The InChIKey is ALZGERIBQUWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-9-6-12(8-14(19)15(17)18)7-10(2)13(9)5-4-11(3)16/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid is sourced from PubChem (CID 88681507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).