4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid

C13H16O4S — CID 82165392

IUPAC4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(SCCCO)cc1
InChIInChI=1S/C13H16O4S/c14-8-1-9-18-11-4-2-10(3-5-11)12(15)6-7-13(16)17/h2-5,14H,1,6-9H2,(H,16,17)
InChIKeyQJMQAICYJWGPCR-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.21
Rot. Bonds8

About 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid

4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid (PubChem CID 82165392) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
PubChem CID82165392
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(SCCCO)cc1
InChIInChI=1S/C13H16O4S/c14-8-1-9-18-11-4-2-10(3-5-11)12(15)6-7-13(16)17/h2-5,14H,1,6-9H2,(H,16,17)
InChIKeyQJMQAICYJWGPCR-UHFFFAOYSA-N
XLogP2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic 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

4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
CID 89129165
CID 89129165

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid (CID 82165392) is 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(SCCCO)cc1.
What is the InChIKey of 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The InChIKey is QJMQAICYJWGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-8-1-9-18-11-4-2-10(3-5-11)12(15)6-7-13(16)17/h2-5,14H,1,6-9H2,(H,16,17).
What are the key properties of 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82165392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).