1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol

C29H35NO2S — CID 70686448

IUPAC1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H35NO2S/c1-22-17-23(2)19-28(18-22)33-21-27(31)20-30-15-13-26(14-16-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-27,31-32H,13-16,20-21H2,1-2H3
InChIKeyDAXLVZFQIYLHTD-UHFFFAOYSA-N
MW461.67 g/mol
LogP5.40
Rot. Bonds8

About 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol

1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 70686448) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
PubChem CID70686448
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC Name1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H35NO2S/c1-22-17-23(2)19-28(18-22)33-21-27(31)20-30-15-13-26(14-16-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-27,31-32H,13-16,20-21H2,1-2H3
InChIKeyDAXLVZFQIYLHTD-UHFFFAOYSA-N
XLogP5.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (CID 70686448) is 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is Cc1cc(C)cc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is DAXLVZFQIYLHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2S/c1-22-17-23(2)19-28(18-22)33-21-27(31)20-30-15-13-26(14-16-30)29(32,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-27,31-32H,13-16,20-21H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 461.67 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70686448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).