3-(2-hydroxytetradecylsulfinyl)propanoic acid

C17H34O4S — CID 3020349

IUPAC3-(2-hydroxytetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCC(O)CS(=O)CCC(=O)O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-22(21)14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyYWKGUDHHIUFKAS-UHFFFAOYSA-N
MW334.52 g/mol
LogP3.88
Rot. Bonds16

About 3-(2-hydroxytetradecylsulfinyl)propanoic acid

3-(2-hydroxytetradecylsulfinyl)propanoic acid (PubChem CID 3020349) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is 3-(2-hydroxytetradecylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxytetradecylsulfinyl)propanoic acid
PubChem CID3020349
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Name3-(2-hydroxytetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCC(O)CS(=O)CCC(=O)O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-22(21)14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKeyYWKGUDHHIUFKAS-UHFFFAOYSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxytetradecylsulfinyl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxytetradecylsulfinyl)propanoic acid?
The IUPAC name of 3-(2-hydroxytetradecylsulfinyl)propanoic acid (CID 3020349) is 3-(2-hydroxytetradecylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(2-hydroxytetradecylsulfinyl)propanoic acid?
The canonical SMILES for 3-(2-hydroxytetradecylsulfinyl)propanoic acid is CCCCCCCCCCCCC(O)CS(=O)CCC(=O)O.
What is the InChIKey of 3-(2-hydroxytetradecylsulfinyl)propanoic acid?
The InChIKey is YWKGUDHHIUFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-22(21)14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20).
What are the key properties of 3-(2-hydroxytetradecylsulfinyl)propanoic acid?
3-(2-hydroxytetradecylsulfinyl)propanoic acid has a molecular weight of 334.52 g/mol, XLogP of 3.88, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxytetradecylsulfinyl)propanoic acid is sourced from PubChem (CID 3020349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).