1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol

C21H34O2S — CID 15456618

IUPAC1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol
SMILESOCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C21H34O2S/c22-18-12-4-2-1-3-9-15-20(23)21(16-10-6-11-17-21)24-19-13-7-5-8-14-19/h5,7-8,13-14,20,22-23H,1-4,6,9-12,15-18H2
InChIKeyFFHLKSWZUTVNAP-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.57
Rot. Bonds11

About 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol

1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol (PubChem CID 15456618) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol
PubChem CID15456618
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol
SMILESOCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C21H34O2S/c22-18-12-4-2-1-3-9-15-20(23)21(16-10-6-11-17-21)24-19-13-7-5-8-14-19/h5,7-8,13-14,20,22-23H,1-4,6,9-12,15-18H2
InChIKeyFFHLKSWZUTVNAP-UHFFFAOYSA-N
XLogP5.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Phenylsulfanyl)-2-octanol
CID 11276474
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol (CID 15456618) is 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol is OCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol?
The InChIKey is FFHLKSWZUTVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c22-18-12-4-2-1-3-9-15-20(23)21(16-10-6-11-17-21)24-19-13-7-5-8-14-19/h5,7-8,13-14,20,22-23H,1-4,6,9-12,15-18H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol?
1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol has a molecular weight of 350.57 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)nonane-1,9-diol is sourced from PubChem (CID 15456618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).