2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate

C13H20N2O2S2 — CID 5244122

IUPAC2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESO=C1CCC(=O)N1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C13H20N2O2S2/c16-11-5-6-12(17)15(11)9-10-19-13(18)14-7-3-1-2-4-8-14/h1-10H2
InChIKeyFUJMWDVMGHUBNP-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.03
Rot. Bonds3

About 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate

2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (PubChem CID 5244122) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
PubChem CID5244122
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
SMILESO=C1CCC(=O)N1CCSC(=S)N1CCCCCC1
InChIInChI=1S/C13H20N2O2S2/c16-11-5-6-12(17)15(11)9-10-19-13(18)14-7-3-1-2-4-8-14/h1-10H2
InChIKeyFUJMWDVMGHUBNP-UHFFFAOYSA-N
XLogP2.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Succinimidoethyl 1-pyrrolidinecarbodithioate
CID 575232
1-(2-Oxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate
CID 102442176
2-(2-Oxo-1-pyrrolidinyl)ethyl 1-azepanecarbodithioate
CID 754226
[3-(Azepan-1-yl)-3-oxopropyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 3619583
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4016255
(3-Oxo-3-piperidin-1-ylpropyl) 2,5-dioxopyrrolidine-1-carbodithioate
CID 4042173
[2-(Azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4253676
(2-Oxo-2-piperidin-1-ylethyl) 2,5-dioxopyrrolidine-1-carbodithioate
CID 4304072
[2-(Diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4567542
[1-(Azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 53535084
[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-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate (CID 5244122) is 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate is O=C1CCC(=O)N1CCSC(=S)N1CCCCCC1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
The InChIKey is FUJMWDVMGHUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c16-11-5-6-12(17)15(11)9-10-19-13(18)14-7-3-1-2-4-8-14/h1-10H2.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate?
2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate has a molecular weight of 300.45 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)ethyl azepane-1-carbodithioate is sourced from PubChem (CID 5244122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).