1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione

C12H16N2O2S2 — CID 763054

IUPAC1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1=S)N1CCCC1=S
InChIInChI=1S/C12H16N2O2S2/c15-9(13-7-1-3-11(13)17)5-6-10(16)14-8-2-4-12(14)18/h1-8H2
InChIKeyDYVHFJUIZUBDGM-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.67
Rot. Bonds3

About 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione

1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione (PubChem CID 763054) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione
PubChem CID763054
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1=S)N1CCCC1=S
InChIInChI=1S/C12H16N2O2S2/c15-9(13-7-1-3-11(13)17)5-6-10(16)14-8-2-4-12(14)18/h1-8H2
InChIKeyDYVHFJUIZUBDGM-UHFFFAOYSA-N
XLogP1.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione (CID 763054) is 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCC1=S)N1CCCC1=S.
What is the InChIKey of 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione?
The InChIKey is DYVHFJUIZUBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c15-9(13-7-1-3-11(13)17)5-6-10(16)14-8-2-4-12(14)18/h1-8H2.
What are the key properties of 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione?
1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione has a molecular weight of 284.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-sulfanylidenepyrrolidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 763054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).