1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol

C16H24O2S — CID 11242975

IUPAC1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol
SMILESOCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C16H24O2S/c17-13-7-10-15(18)16(11-5-2-6-12-16)19-14-8-3-1-4-9-14/h1,3-4,8-9,15,17-18H,2,5-7,10-13H2
InChIKeyYQXMCMHBZCMKAD-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.62
Rot. Bonds6

About 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol

1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol (PubChem CID 11242975) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol
PubChem CID11242975
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol
SMILESOCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C16H24O2S/c17-13-7-10-15(18)16(11-5-2-6-12-16)19-14-8-3-1-4-9-14/h1,3-4,8-9,15,17-18H,2,5-7,10-13H2
InChIKeyYQXMCMHBZCMKAD-UHFFFAOYSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
3-Phenyl-3-(phenylthio)propan-1-ol
CID 12422970

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol (CID 11242975) is 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol is OCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol?
The InChIKey is YQXMCMHBZCMKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c17-13-7-10-15(18)16(11-5-2-6-12-16)19-14-8-3-1-4-9-14/h1,3-4,8-9,15,17-18H,2,5-7,10-13H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol?
1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol has a molecular weight of 280.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)butane-1,4-diol is sourced from PubChem (CID 11242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).