(2,5-dioxopyrrolidin-1-yl) butanedithioate

C8H11NO2S2 — CID 87339328

IUPAC(2,5-dioxopyrrolidin-1-yl) butanedithioate
SMILESCCCC(=S)SN1C(=O)CCC1=O
InChIInChI=1S/C8H11NO2S2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-5H2,1H3
InChIKeyOHNPIWMSXJKRDH-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.91
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) butanedithioate

(2,5-dioxopyrrolidin-1-yl) butanedithioate (PubChem CID 87339328) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) butanedithioate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) butanedithioate
PubChem CID87339328
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name(2,5-dioxopyrrolidin-1-yl) butanedithioate
SMILESCCCC(=S)SN1C(=O)CCC1=O
InChIInChI=1S/C8H11NO2S2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-5H2,1H3
InChIKeyOHNPIWMSXJKRDH-UHFFFAOYSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) butanedithioate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) butanedithioate (CID 87339328) is (2,5-dioxopyrrolidin-1-yl) butanedithioate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) butanedithioate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) butanedithioate is CCCC(=S)SN1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) butanedithioate?
The InChIKey is OHNPIWMSXJKRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) butanedithioate?
(2,5-dioxopyrrolidin-1-yl) butanedithioate has a molecular weight of 217.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) butanedithioate is sourced from PubChem (CID 87339328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).