9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol

C26H44OS — CID 102302760

IUPAC9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCCS)cc2)CC1
InChIInChI=1S/C26H44OS/c1-2-3-9-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-21-10-7-5-4-6-8-11-22-28/h17-20,23-24,28H,2-16,21-22H2,1H3
InChIKeyRQXDEOCNNRHPHE-UHFFFAOYSA-N
MW404.70 g/mol
LogP8.58
Rot. Bonds15

About 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol

9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol (PubChem CID 102302760) has the molecular formula C26H44OS and a molecular weight of 404.70 g/mol. Its IUPAC name is 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol.

Molecular Properties

Compound Name9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
PubChem CID102302760
Molecular FormulaC26H44OS
Molecular Weight404.70 g/mol
Exact Mass404.31
IUPAC Name9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCCS)cc2)CC1
InChIInChI=1S/C26H44OS/c1-2-3-9-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-21-10-7-5-4-6-8-11-22-28/h17-20,23-24,28H,2-16,21-22H2,1H3
InChIKeyRQXDEOCNNRHPHE-UHFFFAOYSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 58.58
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'}

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Related Compounds

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol?
The IUPAC name of 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol (CID 102302760) is 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol.
What is the SMILES notation for 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol?
The canonical SMILES for 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol is CCCCCC1CCC(c2ccc(OCCCCCCCCCS)cc2)CC1.
What is the InChIKey of 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol?
The InChIKey is RQXDEOCNNRHPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44OS/c1-2-3-9-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-21-10-7-5-4-6-8-11-22-28/h17-20,23-24,28H,2-16,21-22H2,1H3.
What are the key properties of 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol?
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol has a molecular weight of 404.70 g/mol, XLogP of 8.58, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol is sourced from PubChem (CID 102302760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).