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

C27H30ClNO2S — CID 70692754

IUPAC1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CSc1ccc(Cl)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2S/c28-24-11-13-26(14-12-24)32-20-25(30)19-29-17-15-23(16-18-29)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,30-31H,15-20H2
InChIKeyCEMXQIQLSKLGBI-UHFFFAOYSA-N
MW468.06 g/mol
LogP5.44
Rot. Bonds8

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

1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 70692754) has the molecular formula C27H30ClNO2S and a molecular weight of 468.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
PubChem CID70692754
Molecular FormulaC27H30ClNO2S
Molecular Weight468.06 g/mol
Exact Mass467.17
IUPAC Name1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CSc1ccc(Cl)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2S/c28-24-11-13-26(14-12-24)32-20-25(30)19-29-17-15-23(16-18-29)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,30-31H,15-20H2
InChIKeyCEMXQIQLSKLGBI-UHFFFAOYSA-N
XLogP5.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (CID 70692754) is 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is OC(CSc1ccc(Cl)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is CEMXQIQLSKLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO2S/c28-24-11-13-26(14-12-24)32-20-25(30)19-29-17-15-23(16-18-29)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,30-31H,15-20H2.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 468.06 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70692754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).