2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol

C18H28N2OS — CID 144807438

IUPAC2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol
SMILESOCCC1CCCCN1C1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C18H28N2OS/c21-15-11-16-6-4-5-12-20(16)17-9-13-19(14-10-17)22-18-7-2-1-3-8-18/h1-3,7-8,16-17,21H,4-6,9-15H2
InChIKeyKZDQWINXGGLECA-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.39
Rot. Bonds5

About 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol

2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol (PubChem CID 144807438) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol
PubChem CID144807438
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol
SMILESOCCC1CCCCN1C1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C18H28N2OS/c21-15-11-16-6-4-5-12-20(16)17-9-13-19(14-10-17)22-18-7-2-1-3-8-18/h1-3,7-8,16-17,21H,4-6,9-15H2
InChIKeyKZDQWINXGGLECA-UHFFFAOYSA-N
XLogP3.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol (CID 144807438) is 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol is OCCC1CCCCN1C1CCN(Sc2ccccc2)CC1.
What is the InChIKey of 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol?
The InChIKey is KZDQWINXGGLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c21-15-11-16-6-4-5-12-20(16)17-9-13-19(14-10-17)22-18-7-2-1-3-8-18/h1-3,7-8,16-17,21H,4-6,9-15H2.
What are the key properties of 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol?
2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol has a molecular weight of 320.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylsulfanylpiperidin-4-yl)piperidin-2-yl]ethanol is sourced from PubChem (CID 144807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).