dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione

C9H18N6O2S9 — CID 159129316

About dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione

dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 159129316) has the molecular formula C9H18N6O2S9 and a molecular weight of 534.91 g/mol. Its IUPAC name is dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

• Compound Name: dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
• PubChem CID: 159129316
• Molecular Formula: C9H18N6O2S9
• Molecular Weight: 534.91 g/mol
• Exact Mass: 533.92
• IUPAC Name: dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
• SMILES: C.C.OO.S=c1[nH][nH]c(=S)s1.S=c1[nH]nc(SSc2n[nH]c(=S)s2)s1.[2H]C([2H])[3H]
• InChI: InChI=1S/C4H2N4S6.C2H2N2S3.3CH4.H2O2/c9-1-5-7-3(11-1)13-14-4-8-6-2(10)12-4;5-1-3-4-2(6)7-1;;;;1-2/h(H,5,9)(H,6,10);(H,3,5)(H,4,6);3*1H4;1-2H/i;;1TD2
• InChIKey: KGRGQSFXUUQCKX-BTWVNFRBSA-N
• XLogP: 7.30
• TPSA: 129.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	534.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?

The IUPAC name of dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione (CID 159129316) is dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione.

What is the SMILES notation for dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?

The canonical SMILES for dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione is C.C.OO.S=c1[nH][nH]c(=S)s1.S=c1[nH]nc(SSc2n[nH]c(=S)s2)s1.[2H]C([2H])[3H].

What is the InChIKey of dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?

The InChIKey is KGRGQSFXUUQCKX-BTWVNFRBSA-N. The full InChI is InChI=1S/C4H2N4S6.C2H2N2S3.3CH4.H2O2/c9-1-5-7-3(11-1)13-14-4-8-6-2(10)12-4;5-1-3-4-2(6)7-1;;;;1-2/h(H,5,9)(H,6,10);(H,3,5)(H,4,6);3*1H4;1-2H/i;;1TD2;;;.

What are the key properties of dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?

dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 534.91 g/mol, XLogP of 7.30, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dideuterio(tritio)methane;hydrogen peroxide;methane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 159129316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).