iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate

C7H12FeN6O2S9 — CID 160868019

About iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate

iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate (PubChem CID 160868019) has the molecular formula C7H12FeN6O2S9 and a molecular weight of 556.66 g/mol. Its IUPAC name is iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate.

Molecular Properties

• Compound Name: iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate
• PubChem CID: 160868019
• Molecular Formula: C7H12FeN6O2S9
• Molecular Weight: 556.66 g/mol
• Exact Mass: 555.79
• IUPAC Name: iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate
• SMILES: C.O.O.S=c1[nH][nH]c(=S)s1.S=c1[nH]nc([S-])s1.S=c1[nH]nc([S-])s1.[Fe+2]
• InChI: InChI=1S/3C2H2N2S3.CH4.Fe.2H2O/c3*5-1-3-4-2(6)7-1;;;;/h3*(H,3,5)(H,4,6);1H4;;2*1H2/q;;;;+2;;/p-2
• InChIKey: FHSUTQXEKZPPRE-UHFFFAOYSA-L
• XLogP: 3.06
• TPSA: 151.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate?

The IUPAC name of iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate (CID 160868019) is iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate.

What is the SMILES notation for iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate?

The canonical SMILES for iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate is C.O.O.S=c1[nH][nH]c(=S)s1.S=c1[nH]nc([S-])s1.S=c1[nH]nc([S-])s1.[Fe+2].

What is the InChIKey of iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate?

The InChIKey is FHSUTQXEKZPPRE-UHFFFAOYSA-L. The full InChI is InChI=1S/3C2H2N2S3.CH4.Fe.2H2O/c3*5-1-3-4-2(6)7-1;;;;/h3*(H,3,5)(H,4,6);1H4;;2*1H2/q;;;;+2;;/p-2.

What are the key properties of iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate?

iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate has a molecular weight of 556.66 g/mol, XLogP of 3.06, 0 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);methane;bis(2-sulfanylidene-3H-1,3,4-thiadiazole-5-thiolate);1,3,4-thiadiazolidine-2,5-dithione;dihydrate is sourced from PubChem (CID 160868019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).