2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione

C7H8N6O2S9 — CID 157063765

About 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione

2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 157063765) has the molecular formula C7H8N6O2S9 and a molecular weight of 496.78 g/mol. Its IUPAC name is 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

• Compound Name: 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione
• PubChem CID: 157063765
• Molecular Formula: C7H8N6O2S9
• Molecular Weight: 496.78 g/mol
• Exact Mass: 495.82
• IUPAC Name: 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione
• SMILES: C.OO.S=c1[nH][nH]c(=S)s1.n1nc2sc1SSc1nnc(s1)SS2
• InChI: InChI=1S/C4N4S6.C2H2N2S3.CH4.H2O2/c5-1-9-2(6-5)13-14-4-8-7-3(10-4)12-11-1;5-1-3-4-2(6)7-1;;1-2/h;(H,3,5)(H,4,6);1H4;1-2H
• InChIKey: ABQAWUMLGBGYKJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione?

The IUPAC name of 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione (CID 157063765) is 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione.

What is the SMILES notation for 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione?

The canonical SMILES for 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione is C.OO.S=c1[nH][nH]c(=S)s1.n1nc2sc1SSc1nnc(s1)SS2.

What is the InChIKey of 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione?

The InChIKey is ABQAWUMLGBGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4N4S6.C2H2N2S3.CH4.H2O2/c5-1-9-2(6-5)13-14-4-8-7-3(10-4)12-11-1;5-1-3-4-2(6)7-1;;1-2/h;(H,3,5)(H,4,6);1H4;1-2H.

What are the key properties of 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione?

2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 496.78 g/mol, XLogP of 5.82, 0 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,8,9,13,14-hexathia-5,6,11,12-tetrazatricyclo[8.2.1.14,7]tetradeca-1(12),4,6,10-tetraene;hydrogen peroxide;methane;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 157063765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).