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

C27H30ClNO2S — CID 70684296

IUPAC1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CSc1ccccc1Cl)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2S/c28-25-13-7-8-14-26(25)32-20-24(30)19-29-17-15-23(16-18-29)27(31,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,30-31H,15-20H2
InChIKeyUKVLXHGNZBZAPV-UHFFFAOYSA-N
MW468.06 g/mol
LogP5.44
Rot. Bonds8

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

1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 70684296) has the molecular formula C27H30ClNO2S and a molecular weight of 468.06 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
PubChem CID70684296
Molecular FormulaC27H30ClNO2S
Molecular Weight468.06 g/mol
Exact Mass467.17
IUPAC Name1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CSc1ccccc1Cl)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClNO2S/c28-25-13-7-8-14-26(25)32-20-24(30)19-29-17-15-23(16-18-29)27(31,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,30-31H,15-20H2
InChIKeyUKVLXHGNZBZAPV-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-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol (CID 70684296) is 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is OC(CSc1ccccc1Cl)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is UKVLXHGNZBZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO2S/c28-25-13-7-8-14-26(25)32-20-24(30)19-29-17-15-23(16-18-29)27(31,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,30-31H,15-20H2.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol?
1-(2-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-(2-chlorophenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70684296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).