4-(3-cyclopentylsulfanylpropoxy)benzoic acid

C15H20O3S — CID 63115753

IUPAC4-(3-cyclopentylsulfanylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCSC2CCCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)12-6-8-13(9-7-12)18-10-3-11-19-14-4-1-2-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyWJSSIBKGHIBEOZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.83
Rot. Bonds7

About 4-(3-cyclopentylsulfanylpropoxy)benzoic acid

4-(3-cyclopentylsulfanylpropoxy)benzoic acid (PubChem CID 63115753) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(3-cyclopentylsulfanylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-cyclopentylsulfanylpropoxy)benzoic acid
PubChem CID63115753
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-(3-cyclopentylsulfanylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCSC2CCCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)12-6-8-13(9-7-12)18-10-3-11-19-14-4-1-2-5-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyWJSSIBKGHIBEOZ-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
4-(2-cyclopentylsulfanylethyl)benzoic acid
CID 67025898
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
CID 167351541

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylsulfanylpropoxy)benzoic acid?
The IUPAC name of 4-(3-cyclopentylsulfanylpropoxy)benzoic acid (CID 63115753) is 4-(3-cyclopentylsulfanylpropoxy)benzoic acid.
What is the SMILES notation for 4-(3-cyclopentylsulfanylpropoxy)benzoic acid?
The canonical SMILES for 4-(3-cyclopentylsulfanylpropoxy)benzoic acid is O=C(O)c1ccc(OCCCSC2CCCC2)cc1.
What is the InChIKey of 4-(3-cyclopentylsulfanylpropoxy)benzoic acid?
The InChIKey is WJSSIBKGHIBEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)12-6-8-13(9-7-12)18-10-3-11-19-14-4-1-2-5-14/h6-9,14H,1-5,10-11H2,(H,16,17).
What are the key properties of 4-(3-cyclopentylsulfanylpropoxy)benzoic acid?
4-(3-cyclopentylsulfanylpropoxy)benzoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylsulfanylpropoxy)benzoic acid is sourced from PubChem (CID 63115753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).