5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

C12H20N2O2S2 — CID 118596999

IUPAC5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCCCCN1C(=O)C2SSC1C(=O)N2CCCC
InChIInChI=1S/C12H20N2O2S2/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)17-18-12/h11-12H,3-8H2,1-2H3
InChIKeyPZASJDKBJLGQLZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.30
Rot. Bonds6

About 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (PubChem CID 118596999) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.

Molecular Properties

Compound Name5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
PubChem CID118596999
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCCCCN1C(=O)C2SSC1C(=O)N2CCCC
InChIInChI=1S/C12H20N2O2S2/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)17-18-12/h11-12H,3-8H2,1-2H3
InChIKeyPZASJDKBJLGQLZ-UHFFFAOYSA-N
XLogP2.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The IUPAC name of 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (CID 118596999) is 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.
What is the SMILES notation for 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The canonical SMILES for 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is CCCCN1C(=O)C2SSC1C(=O)N2CCCC.
What is the InChIKey of 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The InChIKey is PZASJDKBJLGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-3-5-7-13-9(15)12-14(8-6-4-2)10(16)11(13)17-18-12/h11-12H,3-8H2,1-2H3.
What are the key properties of 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione has a molecular weight of 288.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is sourced from PubChem (CID 118596999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).