3-oxobutyl pyrrolidine-1-carbodithioate

C9H15NOS2 — CID 11644212

IUPAC3-oxobutyl pyrrolidine-1-carbodithioate
SMILESCC(=O)CCSC(=S)N1CCCC1
InChIInChI=1S/C9H15NOS2/c1-8(11)4-7-13-9(12)10-5-2-3-6-10/h2-7H2,1H3
InChIKeyJCXQKUQTQKELCB-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.08
Rot. Bonds3

About 3-oxobutyl pyrrolidine-1-carbodithioate

3-oxobutyl pyrrolidine-1-carbodithioate (PubChem CID 11644212) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 3-oxobutyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name3-oxobutyl pyrrolidine-1-carbodithioate
PubChem CID11644212
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name3-oxobutyl pyrrolidine-1-carbodithioate
SMILESCC(=O)CCSC(=S)N1CCCC1
InChIInChI=1S/C9H15NOS2/c1-8(11)4-7-13-9(12)10-5-2-3-6-10/h2-7H2,1H3
InChIKeyJCXQKUQTQKELCB-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxobutyl 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-oxobutyl pyrrolidine-1-carbodithioate?
The IUPAC name of 3-oxobutyl pyrrolidine-1-carbodithioate (CID 11644212) is 3-oxobutyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 3-oxobutyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 3-oxobutyl pyrrolidine-1-carbodithioate is CC(=O)CCSC(=S)N1CCCC1.
What is the InChIKey of 3-oxobutyl pyrrolidine-1-carbodithioate?
The InChIKey is JCXQKUQTQKELCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-8(11)4-7-13-9(12)10-5-2-3-6-10/h2-7H2,1H3.
What are the key properties of 3-oxobutyl pyrrolidine-1-carbodithioate?
3-oxobutyl pyrrolidine-1-carbodithioate has a molecular weight of 217.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 11644212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).