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

C13H22N2OS2 — CID 102442176

IUPAC1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESCC(SC(=S)N1CCCCCC1)N1CCCC1=O
InChIInChI=1S/C13H22N2OS2/c1-11(15-10-6-7-12(15)16)18-13(17)14-8-4-2-3-5-9-14/h11H,2-10H2,1H3
InChIKeyXFFZGSNJPZFXED-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.85
Rot. Bonds2

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

1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (PubChem CID 102442176) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.

Molecular Properties

Compound Name1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
PubChem CID102442176
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESCC(SC(=S)N1CCCCCC1)N1CCCC1=O
InChIInChI=1S/C13H22N2OS2/c1-11(15-10-6-7-12(15)16)18-13(17)14-8-4-2-3-5-9-14/h11H,2-10H2,1H3
InChIKeyXFFZGSNJPZFXED-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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 azepane-1-carbodithioate?
The IUPAC name of 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (CID 102442176) is 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.
What is the SMILES notation for 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The canonical SMILES for 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate is CC(SC(=S)N1CCCCCC1)N1CCCC1=O.
What is the InChIKey of 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The InChIKey is XFFZGSNJPZFXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-11(15-10-6-7-12(15)16)18-13(17)14-8-4-2-3-5-9-14/h11H,2-10H2,1H3.
What are the key properties of 1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
1-(2-oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate has a molecular weight of 286.47 g/mol, XLogP of 2.85, 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 azepane-1-carbodithioate is sourced from PubChem (CID 102442176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).