2-(4-propylphenyl)sulfanylnonanoic acid

C18H28O2S — CID 14995386

IUPAC2-(4-propylphenyl)sulfanylnonanoic acid
SMILESCCCCCCCC(Sc1ccc(CCC)cc1)C(=O)O
InChIInChI=1S/C18H28O2S/c1-3-5-6-7-8-10-17(18(19)20)21-16-13-11-15(9-4-2)12-14-16/h11-14,17H,3-10H2,1-2H3,(H,19,20)
InChIKeyDGHOSZYPKBMUQJ-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.54
Rot. Bonds11

About 2-(4-propylphenyl)sulfanylnonanoic acid

2-(4-propylphenyl)sulfanylnonanoic acid (PubChem CID 14995386) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(4-propylphenyl)sulfanylnonanoic acid.

Molecular Properties

Compound Name2-(4-propylphenyl)sulfanylnonanoic acid
PubChem CID14995386
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name2-(4-propylphenyl)sulfanylnonanoic acid
SMILESCCCCCCCC(Sc1ccc(CCC)cc1)C(=O)O
InChIInChI=1S/C18H28O2S/c1-3-5-6-7-8-10-17(18(19)20)21-16-13-11-15(9-4-2)12-14-16/h11-14,17H,3-10H2,1-2H3,(H,19,20)
InChIKeyDGHOSZYPKBMUQJ-UHFFFAOYSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-propylphenyl)sulfanylnonanoic 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 2-(4-propylphenyl)sulfanylnonanoic acid?
The IUPAC name of 2-(4-propylphenyl)sulfanylnonanoic acid (CID 14995386) is 2-(4-propylphenyl)sulfanylnonanoic acid.
What is the SMILES notation for 2-(4-propylphenyl)sulfanylnonanoic acid?
The canonical SMILES for 2-(4-propylphenyl)sulfanylnonanoic acid is CCCCCCCC(Sc1ccc(CCC)cc1)C(=O)O.
What is the InChIKey of 2-(4-propylphenyl)sulfanylnonanoic acid?
The InChIKey is DGHOSZYPKBMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-3-5-6-7-8-10-17(18(19)20)21-16-13-11-15(9-4-2)12-14-16/h11-14,17H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-propylphenyl)sulfanylnonanoic acid?
2-(4-propylphenyl)sulfanylnonanoic acid has a molecular weight of 308.49 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylphenyl)sulfanylnonanoic acid is sourced from PubChem (CID 14995386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).