1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol

C19H30O2S — CID 15456616

IUPAC1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol
SMILESOCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C19H30O2S/c20-16-10-2-1-7-13-18(21)19(14-8-4-9-15-19)22-17-11-5-3-6-12-17/h3,5-6,11-12,18,20-21H,1-2,4,7-10,13-16H2
InChIKeyNWCKDKQYVLSPLD-UHFFFAOYSA-N
MW322.51 g/mol
LogP4.79
Rot. Bonds9

About 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol

1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol (PubChem CID 15456616) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol
PubChem CID15456616
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol
SMILESOCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C19H30O2S/c20-16-10-2-1-7-13-18(21)19(14-8-4-9-15-19)22-17-11-5-3-6-12-17/h3,5-6,11-12,18,20-21H,1-2,4,7-10,13-16H2
InChIKeyNWCKDKQYVLSPLD-UHFFFAOYSA-N
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 54.79
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)heptane-1,7-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol (CID 15456616) is 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol is OCCCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol?
The InChIKey is NWCKDKQYVLSPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c20-16-10-2-1-7-13-18(21)19(14-8-4-9-15-19)22-17-11-5-3-6-12-17/h3,5-6,11-12,18,20-21H,1-2,4,7-10,13-16H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol?
1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol has a molecular weight of 322.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)heptane-1,7-diol is sourced from PubChem (CID 15456616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).