2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one

C12H19NOS — CID 106429760

IUPAC2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one
SMILESC#CCSCCN1CCC(=O)C(C)C1C
InChIInChI=1S/C12H19NOS/c1-4-8-15-9-7-13-6-5-12(14)10(2)11(13)3/h1,10-11H,5-9H2,2-3H3
InChIKeyHQJAVCVQXIHKFE-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.65
Rot. Bonds4

About 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one

2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one (PubChem CID 106429760) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one
PubChem CID106429760
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one
SMILESC#CCSCCN1CCC(=O)C(C)C1C
InChIInChI=1S/C12H19NOS/c1-4-8-15-9-7-13-6-5-12(14)10(2)11(13)3/h1,10-11H,5-9H2,2-3H3
InChIKeyHQJAVCVQXIHKFE-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-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

Related Compounds

2,3-dimethyl-1-(3,3,3-trifluoropropyl)piperidin-4-one
CID 79406296
2,3-dimethyl-1-(5-methylhexyl)piperidin-4-one
CID 115325870
3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
CID 106433087
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylpiperidin-4-one
CID 79396945
2,3-dimethyl-1-[2-(2-methylprop-2-enoxy)ethyl]piperidin-4-one
CID 114468047
1-(2-prop-2-ynylsulfanylethyl)imidazolidin-2-one
CID 106433189
3-amino-1-(2-prop-2-ynylsulfanylethyl)piperidin-2-one
CID 106432535
1-(2-prop-2-ynylsulfanylethyl)azepane
CID 134064544
1-[(4-ethylphenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 106899928
2-methyl-5-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)piperazine
CID 106432746
3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
CID 106433005
3-ethyl-2-(2-prop-2-ynylsulfanylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106432981

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one?
The IUPAC name of 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one (CID 106429760) is 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one.
What is the SMILES notation for 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one?
The canonical SMILES for 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one is C#CCSCCN1CCC(=O)C(C)C1C.
What is the InChIKey of 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one?
The InChIKey is HQJAVCVQXIHKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-8-15-9-7-13-6-5-12(14)10(2)11(13)3/h1,10-11H,5-9H2,2-3H3.
What are the key properties of 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one?
2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one has a molecular weight of 225.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one is sourced from PubChem (CID 106429760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).