1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol

C18H28O2S — CID 15880851

IUPAC1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol
SMILESOCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H28O2S/c19-15-9-2-6-12-17(20)18(13-7-3-8-14-18)21-16-10-4-1-5-11-16/h1,4-5,10-11,17,19-20H,2-3,6-9,12-15H2
InChIKeyWCMJESZDHYFRGS-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.40
Rot. Bonds8

About 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol

1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol (PubChem CID 15880851) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol
PubChem CID15880851
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol
SMILESOCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H28O2S/c19-15-9-2-6-12-17(20)18(13-7-3-8-14-18)21-16-10-4-1-5-11-16/h1,4-5,10-11,17,19-20H,2-3,6-9,12-15H2
InChIKeyWCMJESZDHYFRGS-UHFFFAOYSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.40
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-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
2-Phenyl-2-phenylthioethanol
CID 11264720
1-(Phenylsulfanyl)-2-octanol
CID 11276474
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol (CID 15880851) is 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol is OCCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol?
The InChIKey is WCMJESZDHYFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c19-15-9-2-6-12-17(20)18(13-7-3-8-14-18)21-16-10-4-1-5-11-16/h1,4-5,10-11,17,19-20H,2-3,6-9,12-15H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol?
1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol has a molecular weight of 308.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)hexane-1,6-diol is sourced from PubChem (CID 15880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).