2-[2-(pentylsulfanylmethyl)phenyl]acetic acid

C14H20O2S — CID 107746178

IUPAC2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
SMILESCCCCCSCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O2S/c1-2-3-6-9-17-11-13-8-5-4-7-12(13)10-14(15)16/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,15,16)
InChIKeyGXMCLFQAZLTJMN-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.74
Rot. Bonds8

About 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid

2-[2-(pentylsulfanylmethyl)phenyl]acetic acid (PubChem CID 107746178) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
PubChem CID107746178
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
SMILESCCCCCSCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20O2S/c1-2-3-6-9-17-11-13-8-5-4-7-12(13)10-14(15)16/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,15,16)
InChIKeyGXMCLFQAZLTJMN-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(pentylsulfanylmethyl)phenyl]acetic 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-[2-(pentylsulfanylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid (CID 107746178) is 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid is CCCCCSCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid?
The InChIKey is GXMCLFQAZLTJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-3-6-9-17-11-13-8-5-4-7-12(13)10-14(15)16/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,15,16).
What are the key properties of 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid?
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid has a molecular weight of 252.38 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentylsulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 107746178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).