3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one

C20H29NO2S — CID 14899705

IUPAC3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Sc1ccccc1)C(O)C1CCCCC1)N1CCCCC1
InChIInChI=1S/C20H29NO2S/c22-18(16-10-4-1-5-11-16)19(24-17-12-6-2-7-13-17)20(23)21-14-8-3-9-15-21/h2,6-7,12-13,16,18-19,22H,1,3-5,8-11,14-15H2
InChIKeyPETZZCGGFCBULB-UHFFFAOYSA-N
MW347.52 g/mol
LogP4.10
Rot. Bonds5

About 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one

3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one (PubChem CID 14899705) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
PubChem CID14899705
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Sc1ccccc1)C(O)C1CCCCC1)N1CCCCC1
InChIInChI=1S/C20H29NO2S/c22-18(16-10-4-1-5-11-16)19(24-17-12-6-2-7-13-17)20(23)21-14-8-3-9-15-21/h2,6-7,12-13,16,18-19,22H,1,3-5,8-11,14-15H2
InChIKeyPETZZCGGFCBULB-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789395
1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908558
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
CID 101089528
N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917561
2-(4-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)-2-phenylethanone
CID 111106712
3-(4-Fluorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 112377053
N-(2-cyclohexyl-2-hydroxyethyl)-3-(phenylthio)propanamide
CID 56764303
5-Hydroxy-1-(3-phenyl-3-phenylsulfanylpropyl)azepan-2-one
CID 73759396
1-(4-Ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one
CID 66821576
6-(1-Hydroxy-3-phenylpropyl)-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 140349774
(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid
CID 142974140
6,8-Bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one
CID 169316121

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one (CID 14899705) is 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one is O=C(C(Sc1ccccc1)C(O)C1CCCCC1)N1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is PETZZCGGFCBULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c22-18(16-10-4-1-5-11-16)19(24-17-12-6-2-7-13-17)20(23)21-14-8-3-9-15-21/h2,6-7,12-13,16,18-19,22H,1,3-5,8-11,14-15H2.
What are the key properties of 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one?
3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 347.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 14899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).