3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol

C21H22O3S2 — CID 141163431

IUPAC3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol
SMILESCS(=O)(=O)c1ccc(C#Cc2cc(S)cc(OCC3CCCC3)c2)cc1
InChIInChI=1S/C21H22O3S2/c1-26(22,23)21-10-8-16(9-11-21)6-7-18-12-19(14-20(25)13-18)24-15-17-4-2-3-5-17/h8-14,17,25H,2-5,15H2,1H3
InChIKeyFRWVOZNYMAOHPB-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.35
Rot. Bonds4

About 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol

3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol (PubChem CID 141163431) has the molecular formula C21H22O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol.

Molecular Properties

Compound Name3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol
PubChem CID141163431
Molecular FormulaC21H22O3S2
Molecular Weight386.54 g/mol
Exact Mass386.10
IUPAC Name3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol
SMILESCS(=O)(=O)c1ccc(C#Cc2cc(S)cc(OCC3CCCC3)c2)cc1
InChIInChI=1S/C21H22O3S2/c1-26(22,23)21-10-8-16(9-11-21)6-7-18-12-19(14-20(25)13-18)24-15-17-4-2-3-5-17/h8-14,17,25H,2-5,15H2,1H3
InChIKeyFRWVOZNYMAOHPB-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol 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-(cyclopentylmethoxy)benzenesulfonyl chloride
CID 61343179
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
4-(cyclobutylmethoxy)benzenethiol
CID 97179596
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767990
(2S)-1-ethoxy-2-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 170943532
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
pentakis(4-[(4-ethylcyclohexyl)methoxy]benzenethiol);pentahydrofluoride
CID 173376197
1-[[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 90018618
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol?
The IUPAC name of 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol (CID 141163431) is 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol.
What is the SMILES notation for 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol?
The canonical SMILES for 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol is CS(=O)(=O)c1ccc(C#Cc2cc(S)cc(OCC3CCCC3)c2)cc1.
What is the InChIKey of 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol?
The InChIKey is FRWVOZNYMAOHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S2/c1-26(22,23)21-10-8-16(9-11-21)6-7-18-12-19(14-20(25)13-18)24-15-17-4-2-3-5-17/h8-14,17,25H,2-5,15H2,1H3.
What are the key properties of 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol?
3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol has a molecular weight of 386.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethoxy)-5-[2-(4-methylsulfonylphenyl)ethynyl]benzenethiol is sourced from PubChem (CID 141163431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).