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

C11H16N2O3S2 — CID 4567542

IUPAC[2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCCN(CC)C(=O)CSC(=S)N1C(=O)CCC1=O
InChIInChI=1S/C11H16N2O3S2/c1-3-12(4-2)10(16)7-18-11(17)13-8(14)5-6-9(13)15/h3-7H2,1-2H3
InChIKeyOAAJRFUKHOWBPN-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.02
Rot. Bonds4

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

[2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (PubChem CID 4567542) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
PubChem CID4567542
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name[2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCCN(CC)C(=O)CSC(=S)N1C(=O)CCC1=O
InChIInChI=1S/C11H16N2O3S2/c1-3-12(4-2)10(16)7-18-11(17)13-8(14)5-6-9(13)15/h3-7H2,1-2H3
InChIKeyOAAJRFUKHOWBPN-UHFFFAOYSA-N
XLogP1.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (CID 4567542) is [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is CCN(CC)C(=O)CSC(=S)N1C(=O)CCC1=O.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The InChIKey is OAAJRFUKHOWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-3-12(4-2)10(16)7-18-11(17)13-8(14)5-6-9(13)15/h3-7H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
[2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate has a molecular weight of 288.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is sourced from PubChem (CID 4567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).