2-oxopropyl pyrrolidine-1-carbodithioate

C8H13NOS2 — CID 21209144

IUPAC2-oxopropyl pyrrolidine-1-carbodithioate
SMILESCC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C8H13NOS2/c1-7(10)6-12-8(11)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyJEVZPLUPTCODCO-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.69
Rot. Bonds2

About 2-oxopropyl pyrrolidine-1-carbodithioate

2-oxopropyl pyrrolidine-1-carbodithioate (PubChem CID 21209144) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-oxopropyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-oxopropyl pyrrolidine-1-carbodithioate
PubChem CID21209144
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name2-oxopropyl pyrrolidine-1-carbodithioate
SMILESCC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C8H13NOS2/c1-7(10)6-12-8(11)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyJEVZPLUPTCODCO-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.69
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 2-oxopropyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-oxopropyl pyrrolidine-1-carbodithioate (CID 21209144) is 2-oxopropyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-oxopropyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-oxopropyl pyrrolidine-1-carbodithioate is CC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of 2-oxopropyl pyrrolidine-1-carbodithioate?
The InChIKey is JEVZPLUPTCODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-7(10)6-12-8(11)9-4-2-3-5-9/h2-6H2,1H3.
What are the key properties of 2-oxopropyl pyrrolidine-1-carbodithioate?
2-oxopropyl pyrrolidine-1-carbodithioate has a molecular weight of 203.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 21209144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).