2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol

C21H27NOS — CID 10042965

IUPAC2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17,21,23H,11-16H2,1H3
InChIKeyKTYAFUISADDFOQ-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.74
Rot. Bonds6

About 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol

2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol (PubChem CID 10042965) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol
PubChem CID10042965
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17,21,23H,11-16H2,1H3
InChIKeyKTYAFUISADDFOQ-UHFFFAOYSA-N
XLogP4.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol (CID 10042965) is 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol is CSc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol?
The InChIKey is KTYAFUISADDFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17,21,23H,11-16H2,1H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol?
2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol has a molecular weight of 341.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanol is sourced from PubChem (CID 10042965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).