1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate

C11H18N2OS2 — CID 102442174

IUPAC1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)N1CCCC1=O
InChIInChI=1S/C11H18N2OS2/c1-9(13-8-4-5-10(13)14)16-11(15)12-6-2-3-7-12/h9H,2-8H2,1H3
InChIKeyKUICABPWCSKSFL-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.07
Rot. Bonds2

About 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate

1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate (PubChem CID 102442174) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate
PubChem CID102442174
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)N1CCCC1=O
InChIInChI=1S/C11H18N2OS2/c1-9(13-8-4-5-10(13)14)16-11(15)12-6-2-3-7-12/h9H,2-8H2,1H3
InChIKeyKUICABPWCSKSFL-UHFFFAOYSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.07
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 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate (CID 102442174) is 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate is CC(SC(=S)N1CCCC1)N1CCCC1=O.
What is the InChIKey of 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate?
The InChIKey is KUICABPWCSKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c1-9(13-8-4-5-10(13)14)16-11(15)12-6-2-3-7-12/h9H,2-8H2,1H3.
What are the key properties of 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate?
1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate has a molecular weight of 258.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 102442174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).