2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol

C16H24O2S — CID 10912935

IUPAC2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
SMILESCC(C)(CO)C(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C16H24O2S/c1-15(2,12-17)14(18)16(10-6-7-11-16)19-13-8-4-3-5-9-13/h3-5,8-9,14,17-18H,6-7,10-12H2,1-2H3
InChIKeyQXUXISLHSVGVSX-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.47
Rot. Bonds5

About 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol

2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol (PubChem CID 10912935) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
PubChem CID10912935
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
SMILESCC(C)(CO)C(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C16H24O2S/c1-15(2,12-17)14(18)16(10-6-7-11-16)19-13-8-4-3-5-9-13/h3-5,8-9,14,17-18H,6-7,10-12H2,1-2H3
InChIKeyQXUXISLHSVGVSX-UHFFFAOYSA-N
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 213096
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1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
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1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
(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
(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
6-[4-(Trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794204
(3R,3aR,5S)-3a-methyl-8-phenylsulfanyl-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulen-5-ol
CID 12152479

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol?
The IUPAC name of 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol (CID 10912935) is 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol.
What is the SMILES notation for 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol?
The canonical SMILES for 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol is CC(C)(CO)C(O)C1(Sc2ccccc2)CCCC1.
What is the InChIKey of 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol?
The InChIKey is QXUXISLHSVGVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-15(2,12-17)14(18)16(10-6-7-11-16)19-13-8-4-3-5-9-13/h3-5,8-9,14,17-18H,6-7,10-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol?
2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol has a molecular weight of 280.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol is sourced from PubChem (CID 10912935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).