3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene

C7H8N2S4 — CID 5257760

IUPAC3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene
SMILESC1=CC2CC1C1SN=S=NSSC21
InChIInChI=1S/C7H8N2S4/c1-2-5-3-4(1)6-7(5)11-13-9-12-8-10-6/h1-2,4-7H,3H2
InChIKeyAZQBFBWXRSCLJL-UHFFFAOYSA-N
MW248.42 g/mol
LogP3.34
Rot. Bonds

About 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene

3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene (PubChem CID 5257760) has the molecular formula C7H8N2S4 and a molecular weight of 248.42 g/mol. Its IUPAC name is 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene.

Molecular Properties

Compound Name3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene
PubChem CID5257760
Molecular FormulaC7H8N2S4
Molecular Weight248.42 g/mol
Exact Mass247.96
IUPAC Name3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene
SMILESC1=CC2CC1C1SN=S=NSSC21
InChIInChI=1S/C7H8N2S4/c1-2-5-3-4(1)6-7(5)11-13-9-12-8-10-6/h1-2,4-7H,3H2
InChIKeyAZQBFBWXRSCLJL-UHFFFAOYSA-N
XLogP3.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene?
The IUPAC name of 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene (CID 5257760) is 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene.
What is the SMILES notation for 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene?
The canonical SMILES for 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene is C1=CC2CC1C1SN=S=NSSC21.
What is the InChIKey of 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene?
The InChIKey is AZQBFBWXRSCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S4/c1-2-5-3-4(1)6-7(5)11-13-9-12-8-10-6/h1-2,4-7H,3H2.
What are the key properties of 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene?
3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene has a molecular weight of 248.42 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6λ4,8-tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene is sourced from PubChem (CID 5257760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).