1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol

C17H26O2S — CID 15778862

IUPAC1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol
SMILESOCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C17H26O2S/c18-14-8-5-11-16(19)17(12-6-2-7-13-17)20-15-9-3-1-4-10-15/h1,3-4,9-10,16,18-19H,2,5-8,11-14H2
InChIKeyAGLMWAFZIAAEJM-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.01
Rot. Bonds7

About 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol

1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol (PubChem CID 15778862) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol
PubChem CID15778862
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol
SMILESOCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C17H26O2S/c18-14-8-5-11-16(19)17(12-6-2-7-13-17)20-15-9-3-1-4-10-15/h1,3-4,9-10,16,18-19H,2,5-8,11-14H2
InChIKeyAGLMWAFZIAAEJM-UHFFFAOYSA-N
XLogP4.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.01
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
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
3-Phenyl-3-(phenylthio)propan-1-ol
CID 12422970
2-Phenethyl 2-hydroxyethyl sulfide
CID 129762739

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol (CID 15778862) is 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol is OCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol?
The InChIKey is AGLMWAFZIAAEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c18-14-8-5-11-16(19)17(12-6-2-7-13-17)20-15-9-3-1-4-10-15/h1,3-4,9-10,16,18-19H,2,5-8,11-14H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol?
1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol has a molecular weight of 294.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)pentane-1,5-diol is sourced from PubChem (CID 15778862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).