[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H22N2OS2 — CID 78765939

IUPAC[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCCCCC1
InChIInChI=1S/C13H22N2OS2/c16-12(14-7-3-1-2-4-8-14)11-18-13(17)15-9-5-6-10-15/h1-11H2
InChIKeySEJLNNATWIIMNE-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.50
Rot. Bonds2

About [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 78765939) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID78765939
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCCCCC1
InChIInChI=1S/C13H22N2OS2/c16-12(14-7-3-1-2-4-8-14)11-18-13(17)15-9-5-6-10-15/h1-11H2
InChIKeySEJLNNATWIIMNE-UHFFFAOYSA-N
XLogP2.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 78765939) is [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SEJLNNATWIIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c16-12(14-7-3-1-2-4-8-14)11-18-13(17)15-9-5-6-10-15/h1-11H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 286.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).