7-(4-methylsulfanylphenyl)heptanoic acid

C14H20O2S — CID 59451672

IUPAC7-(4-methylsulfanylphenyl)heptanoic acid
SMILESCSc1ccc(CCCCCCC(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-17-13-10-8-12(9-11-13)6-4-2-3-5-7-14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyOSHITKJNKPKPIB-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.99
Rot. Bonds8

About 7-(4-methylsulfanylphenyl)heptanoic acid

7-(4-methylsulfanylphenyl)heptanoic acid (PubChem CID 59451672) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 7-(4-methylsulfanylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-methylsulfanylphenyl)heptanoic acid
PubChem CID59451672
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name7-(4-methylsulfanylphenyl)heptanoic acid
SMILESCSc1ccc(CCCCCCC(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-17-13-10-8-12(9-11-13)6-4-2-3-5-7-14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyOSHITKJNKPKPIB-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(4-methylsulfanylphenyl)heptanoic 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 7-(4-methylsulfanylphenyl)heptanoic acid?
The IUPAC name of 7-(4-methylsulfanylphenyl)heptanoic acid (CID 59451672) is 7-(4-methylsulfanylphenyl)heptanoic acid.
What is the SMILES notation for 7-(4-methylsulfanylphenyl)heptanoic acid?
The canonical SMILES for 7-(4-methylsulfanylphenyl)heptanoic acid is CSc1ccc(CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-(4-methylsulfanylphenyl)heptanoic acid?
The InChIKey is OSHITKJNKPKPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-17-13-10-8-12(9-11-13)6-4-2-3-5-7-14(15)16/h8-11H,2-7H2,1H3,(H,15,16).
What are the key properties of 7-(4-methylsulfanylphenyl)heptanoic acid?
7-(4-methylsulfanylphenyl)heptanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylphenyl)heptanoic acid is sourced from PubChem (CID 59451672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).