5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one

C13H25NOS — CID 592946

IUPAC5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one
SMILESCCCCSCC1CN(C)C(C)C(C)C1=O
InChIInChI=1S/C13H25NOS/c1-5-6-7-16-9-12-8-14(4)11(3)10(2)13(12)15/h10-12H,5-9H2,1-4H3
InChIKeyCCEKLNSESJHXMC-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.67
Rot. Bonds5

About 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one

5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one (PubChem CID 592946) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one
PubChem CID592946
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one
SMILESCCCCSCC1CN(C)C(C)C(C)C1=O
InChIInChI=1S/C13H25NOS/c1-5-6-7-16-9-12-8-14(4)11(3)10(2)13(12)15/h10-12H,5-9H2,1-4H3
InChIKeyCCEKLNSESJHXMC-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one 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 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one?
The IUPAC name of 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one (CID 592946) is 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one.
What is the SMILES notation for 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one?
The canonical SMILES for 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one is CCCCSCC1CN(C)C(C)C(C)C1=O.
What is the InChIKey of 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one?
The InChIKey is CCEKLNSESJHXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-5-6-7-16-9-12-8-14(4)11(3)10(2)13(12)15/h10-12H,5-9H2,1-4H3.
What are the key properties of 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one?
5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one has a molecular weight of 243.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)-1,2,3-trimethylpiperidin-4-one is sourced from PubChem (CID 592946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).