3-oxopentan-2-yl piperidine-1-carbodithioate

C11H19NOS2 — CID 71370851

IUPAC3-oxopentan-2-yl piperidine-1-carbodithioate
SMILESCCC(=O)C(C)SC(=S)N1CCCCC1
InChIInChI=1S/C11H19NOS2/c1-3-10(13)9(2)15-11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyPWCOUOKIQFPVJA-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.86
Rot. Bonds3

About 3-oxopentan-2-yl piperidine-1-carbodithioate

3-oxopentan-2-yl piperidine-1-carbodithioate (PubChem CID 71370851) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-oxopentan-2-yl piperidine-1-carbodithioate.

Molecular Properties

Compound Name3-oxopentan-2-yl piperidine-1-carbodithioate
PubChem CID71370851
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name3-oxopentan-2-yl piperidine-1-carbodithioate
SMILESCCC(=O)C(C)SC(=S)N1CCCCC1
InChIInChI=1S/C11H19NOS2/c1-3-10(13)9(2)15-11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyPWCOUOKIQFPVJA-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxopentan-2-yl piperidine-1-carbodithioate?
The IUPAC name of 3-oxopentan-2-yl piperidine-1-carbodithioate (CID 71370851) is 3-oxopentan-2-yl piperidine-1-carbodithioate.
What is the SMILES notation for 3-oxopentan-2-yl piperidine-1-carbodithioate?
The canonical SMILES for 3-oxopentan-2-yl piperidine-1-carbodithioate is CCC(=O)C(C)SC(=S)N1CCCCC1.
What is the InChIKey of 3-oxopentan-2-yl piperidine-1-carbodithioate?
The InChIKey is PWCOUOKIQFPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-3-10(13)9(2)15-11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 3-oxopentan-2-yl piperidine-1-carbodithioate?
3-oxopentan-2-yl piperidine-1-carbodithioate has a molecular weight of 245.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentan-2-yl piperidine-1-carbodithioate is sourced from PubChem (CID 71370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).