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

C13H22N2OS2 — CID 754226

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESO=C1CCCN1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C13H22N2OS2/c16-12-6-5-9-14(12)10-11-18-13(17)15-7-3-1-2-4-8-15/h1-11H2
InChIKeyJMOKPXNPSIZAMG-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.50
Rot. Bonds3

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

2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (PubChem CID 754226) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
PubChem CID754226
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESO=C1CCCN1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C13H22N2OS2/c16-12-6-5-9-14(12)10-11-18-13(17)15-7-3-1-2-4-8-15/h1-11H2
InChIKeyJMOKPXNPSIZAMG-UHFFFAOYSA-N
XLogP2.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Oxopyrrolidin-1-yl)ethyl piperidine-1-carbodithioate
CID 71665146
1-(2-oxopyrrolidin-1-yl)ethyl N,N-dimethylcarbamodithioate
CID 102442170
1-(2-oxopyrrolidin-1-yl)ethyl N,N-diethylcarbamodithioate
CID 102442172
1-(2-Oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
CID 102442176
2-(2,5-Dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
CID 5244122
[3-(Azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 3619583
[2-(Azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4253676
(2-Oxoazepan-3-yl) pyrrolidine-1-carbodithioate
CID 43038025
[1-(Azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 53535084
3-[3-(Azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one
CID 60681944
[2-(Azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765939
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 95285235

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (CID 754226) is 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate is O=C1CCCN1CCSC(=S)N1CCCCCC1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The InChIKey is JMOKPXNPSIZAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c16-12-6-5-9-14(12)10-11-18-13(17)15-7-3-1-2-4-8-15/h1-11H2.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate has a molecular weight of 286.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate is sourced from PubChem (CID 754226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).