2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid

C13H17FO3S — CID 19082275

IUPAC2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOCCc1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c14-12-4-2-11(3-5-12)6-8-17-7-1-9-18-10-13(15)16/h2-5H,1,6-10H2,(H,15,16)
InChIKeySPJXNOKPWQGTJA-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.59
Rot. Bonds9

About 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid

2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid (PubChem CID 19082275) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid
PubChem CID19082275
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOCCc1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c14-12-4-2-11(3-5-12)6-8-17-7-1-9-18-10-13(15)16/h2-5H,1,6-10H2,(H,15,16)
InChIKeySPJXNOKPWQGTJA-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]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-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid (CID 19082275) is 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid is O=C(O)CSCCCOCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid?
The InChIKey is SPJXNOKPWQGTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c14-12-4-2-11(3-5-12)6-8-17-7-1-9-18-10-13(15)16/h2-5H,1,6-10H2,(H,15,16).
What are the key properties of 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid?
2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid has a molecular weight of 272.34 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfanyl]acetic acid is sourced from PubChem (CID 19082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).