4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol

C22H36OS — CID 173376301

IUPAC4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
SMILESCCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20/h12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3
InChIKeyXMJYLISRQMFSSY-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.84
Rot. Bonds11

About 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol

4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol (PubChem CID 173376301) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
PubChem CID173376301
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
SMILESCCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20/h12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3
InChIKeyXMJYLISRQMFSSY-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(4-octoxycyclohexyl)ethyl]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

pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376193
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
CID 173376094
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
heptoxycyclopropane
CID 54099544
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-ethyl-4-hexoxycyclohexane
CID 142019346
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol?
The IUPAC name of 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol (CID 173376301) is 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol.
What is the SMILES notation for 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol?
The canonical SMILES for 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol is CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.
What is the InChIKey of 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol?
The InChIKey is XMJYLISRQMFSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20/h12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3.
What are the key properties of 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol?
4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol has a molecular weight of 348.60 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol is sourced from PubChem (CID 173376301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).