[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

C13H18N2O3S2 — CID 4253676

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1C(=O)CCC1=O)N1CCCCCC1
InChIInChI=1S/C13H18N2O3S2/c16-10-5-6-11(17)15(10)13(19)20-9-12(18)14-7-3-1-2-4-8-14/h1-9H2
InChIKeyQCCLJQYYVQPZMP-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.56
Rot. Bonds2

About [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (PubChem CID 4253676) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
PubChem CID4253676
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1C(=O)CCC1=O)N1CCCCCC1
InChIInChI=1S/C13H18N2O3S2/c16-10-5-6-11(17)15(10)13(19)20-9-12(18)14-7-3-1-2-4-8-14/h1-9H2
InChIKeyQCCLJQYYVQPZMP-UHFFFAOYSA-N
XLogP1.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4018637
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78767264
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694493
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
CID 5138290
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (CID 4253676) is [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is O=C(CSC(=S)N1C(=O)CCC1=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The InChIKey is QCCLJQYYVQPZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c16-10-5-6-11(17)15(10)13(19)20-9-12(18)14-7-3-1-2-4-8-14/h1-9H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate has a molecular weight of 314.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is sourced from PubChem (CID 4253676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).