(3-oxocyclohexyl) pyrrolidine-1-carbodithioate

C11H17NOS2 — CID 11608444

IUPAC(3-oxocyclohexyl) pyrrolidine-1-carbodithioate
SMILESO=C1CCCC(SC(=S)N2CCCC2)C1
InChIInChI=1S/C11H17NOS2/c13-9-4-3-5-10(8-9)15-11(14)12-6-1-2-7-12/h10H,1-8H2
InChIKeyOFOATWMJPZASDV-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.61
Rot. Bonds1

About (3-oxocyclohexyl) pyrrolidine-1-carbodithioate

(3-oxocyclohexyl) pyrrolidine-1-carbodithioate (PubChem CID 11608444) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is (3-oxocyclohexyl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxocyclohexyl) pyrrolidine-1-carbodithioate
PubChem CID11608444
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name(3-oxocyclohexyl) pyrrolidine-1-carbodithioate
SMILESO=C1CCCC(SC(=S)N2CCCC2)C1
InChIInChI=1S/C11H17NOS2/c13-9-4-3-5-10(8-9)15-11(14)12-6-1-2-7-12/h10H,1-8H2
InChIKeyOFOATWMJPZASDV-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-oxocyclohexyl) pyrrolidine-1-carbodithioate 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 (3-oxocyclohexyl) pyrrolidine-1-carbodithioate?
The IUPAC name of (3-oxocyclohexyl) pyrrolidine-1-carbodithioate (CID 11608444) is (3-oxocyclohexyl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (3-oxocyclohexyl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (3-oxocyclohexyl) pyrrolidine-1-carbodithioate is O=C1CCCC(SC(=S)N2CCCC2)C1.
What is the InChIKey of (3-oxocyclohexyl) pyrrolidine-1-carbodithioate?
The InChIKey is OFOATWMJPZASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c13-9-4-3-5-10(8-9)15-11(14)12-6-1-2-7-12/h10H,1-8H2.
What are the key properties of (3-oxocyclohexyl) pyrrolidine-1-carbodithioate?
(3-oxocyclohexyl) pyrrolidine-1-carbodithioate has a molecular weight of 243.40 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexyl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 11608444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).