2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

C12H20N2O2S4 — CID 122449285

IUPAC2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCCCCN1C(=O)C2N(CCCC)C(=O)C1S2=S=S=S
InChIInChI=1S/C12H20N2O2S4/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)20(12)19-18-17/h11-12H,3-8H2,1-2H3
InChIKeyWWPJRNRPLHASRD-UHFFFAOYSA-N
MW352.57 g/mol
LogP1.00
Rot. Bonds6

About 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 122449285) has the molecular formula C12H20N2O2S4 and a molecular weight of 352.57 g/mol. Its IUPAC name is 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
PubChem CID122449285
Molecular FormulaC12H20N2O2S4
Molecular Weight352.57 g/mol
Exact Mass352.04
IUPAC Name2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCCCCN1C(=O)C2N(CCCC)C(=O)C1S2=S=S=S
InChIInChI=1S/C12H20N2O2S4/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)20(12)19-18-17/h11-12H,3-8H2,1-2H3
InChIKeyWWPJRNRPLHASRD-UHFFFAOYSA-N
XLogP1.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (CID 122449285) is 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is CCCCN1C(=O)C2N(CCCC)C(=O)C1S2=S=S=S.
What is the InChIKey of 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is WWPJRNRPLHASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S4/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)20(12)19-18-17/h11-12H,3-8H2,1-2H3.
What are the key properties of 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 352.57 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 122449285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).