1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone

C13H23NO2S — CID 70732364

IUPAC1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C13H23NO2S/c1-17-8-12(16)14-6-2-5-13(9-14,10-15)7-11-3-4-11/h11,15H,2-10H2,1H3
InChIKeyXSKFCOZSEGCZCM-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.75
Rot. Bonds5

About 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 70732364) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID70732364
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C13H23NO2S/c1-17-8-12(16)14-6-2-5-13(9-14,10-15)7-11-3-4-11/h11,15H,2-10H2,1H3
InChIKeyXSKFCOZSEGCZCM-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone 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 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 70732364) is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(CO)(CC2CC2)C1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is XSKFCOZSEGCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-17-8-12(16)14-6-2-5-13(9-14,10-15)7-11-3-4-11/h11,15H,2-10H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 257.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 70732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).