4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid

C20H22O2S — CID 22216670

IUPAC4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(C(S)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H22O2S/c21-20(22)18-12-10-17(11-13-18)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19,23H,1-5H2,(H,21,22)
InChIKeyLOMDDMMBACDBDF-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.45
Rot. Bonds4

About 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid

4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid (PubChem CID 22216670) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid
PubChem CID22216670
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(C(S)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H22O2S/c21-20(22)18-12-10-17(11-13-18)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19,23H,1-5H2,(H,21,22)
InChIKeyLOMDDMMBACDBDF-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(4-cyclohexylphenyl)-sulfanylmethyl]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-(4-cyclobutylphenyl)benzoic acid
CID 116506494
(2S)-2-amino-2-(4-cyclohexylphenyl)acetic acid
CID 66512949
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004
2-amino-2-(4-cyclohexylphenyl)acetamide
CID 116850743
1-(4-cyclohexylphenyl)-2-[2-(4-cyclohexylphenyl)-1-hydroxy-2-oxoethoxy]-2-hydroxyethanone
CID 19261549
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
4-[2-[1-(4-cyclohexylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3435837
(4-cyclohexylphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921091

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid (CID 22216670) is 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid is O=C(O)c1ccc(C(S)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid?
The InChIKey is LOMDDMMBACDBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c21-20(22)18-12-10-17(11-13-18)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19,23H,1-5H2,(H,21,22).
What are the key properties of 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid?
4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid has a molecular weight of 326.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 22216670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).