1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol

C29H35NO2S — CID 70682190

IUPAC1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESCCc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35NO2S/c1-2-23-13-15-28(16-14-23)33-22-27(31)21-30-19-17-26(18-20-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,26-27,31-32H,2,17-22H2,1H3
InChIKeyPZYLYWMFGNTAAF-UHFFFAOYSA-N
MW461.67 g/mol
LogP5.35
Rot. Bonds9

About 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol

1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 70682190) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
PubChem CID70682190
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC Name1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESCCc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35NO2S/c1-2-23-13-15-28(16-14-23)33-22-27(31)21-30-19-17-26(18-20-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,26-27,31-32H,2,17-22H2,1H3
InChIKeyPZYLYWMFGNTAAF-UHFFFAOYSA-N
XLogP5.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Benzyl-piperidin-4-yl)-1-(4-methylsulfanyl-phenyl)-ethanol
CID 10042965
4-Phenyl-1-[2-(toluene-4-sulfonyl)-ethyl]-piperidin-4-ol
CID 605481
4-[4-[Hydroxy(diphenyl)methyl]-1-piperidyl]-1-phenyl-butan-1-ol
CID 10300807
Bis(4-fluorophenyl)-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methanol
CID 44271585
[1-[3-(Benzenesulfonyl)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
CID 44271681
1-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70682188
4-[2-Hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol
CID 70682189
1-(2-Chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 70684296
1-(3,5-Dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 70686448
1-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 70686449
1-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 70688550
1-(4-Chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 70692754

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (CID 70682190) is 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is CCc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is PZYLYWMFGNTAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2S/c1-2-23-13-15-28(16-14-23)33-22-27(31)21-30-19-17-26(18-20-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,26-27,31-32H,2,17-22H2,1H3.
What are the key properties of 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 461.67 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70682190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).