4-(2-phenylsulfanylethyl)benzoic acid

C15H14O2S — CID 22986814

IUPAC4-(2-phenylsulfanylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCSc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c16-15(17)13-8-6-12(7-9-13)10-11-18-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyXJSURYLPNCKOJO-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.72
Rot. Bonds5

About 4-(2-phenylsulfanylethyl)benzoic acid

4-(2-phenylsulfanylethyl)benzoic acid (PubChem CID 22986814) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenylsulfanylethyl)benzoic acid
PubChem CID22986814
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name4-(2-phenylsulfanylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCSc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c16-15(17)13-8-6-12(7-9-13)10-11-18-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyXJSURYLPNCKOJO-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-phenylsulfanylethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
benzoic acid;2-phenylsulfanylethanol
CID 71357973
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethyl)benzoic acid?
The IUPAC name of 4-(2-phenylsulfanylethyl)benzoic acid (CID 22986814) is 4-(2-phenylsulfanylethyl)benzoic acid.
What is the SMILES notation for 4-(2-phenylsulfanylethyl)benzoic acid?
The canonical SMILES for 4-(2-phenylsulfanylethyl)benzoic acid is O=C(O)c1ccc(CCSc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylsulfanylethyl)benzoic acid?
The InChIKey is XJSURYLPNCKOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-15(17)13-8-6-12(7-9-13)10-11-18-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17).
What are the key properties of 4-(2-phenylsulfanylethyl)benzoic acid?
4-(2-phenylsulfanylethyl)benzoic acid has a molecular weight of 258.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethyl)benzoic acid is sourced from PubChem (CID 22986814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).