2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole

C11H16N4S6 — CID 148911625

About 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole

2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole (PubChem CID 148911625) has the molecular formula C11H16N4S6 and a molecular weight of 396.68 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole
• PubChem CID: 148911625
• Molecular Formula: C11H16N4S6
• Molecular Weight: 396.68 g/mol
• Exact Mass: 395.97
• IUPAC Name: 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole
• SMILES: CCC(C)Sc1nnc(SSc2nnc(SC(C)C)s2)s1
• InChI: InChI=1S/C11H16N4S6/c1-5-7(4)17-9-13-15-11(19-9)21-20-10-14-12-8(18-10)16-6(2)3/h6-7H,5H2,1-4H3
• InChIKey: PITABRUOKAVKQN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole (CID 148911625) is 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole is CCC(C)Sc1nnc(SSc2nnc(SC(C)C)s2)s1.

What is the InChIKey of 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole?

The InChIKey is PITABRUOKAVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S6/c1-5-7(4)17-9-13-15-11(19-9)21-20-10-14-12-8(18-10)16-6(2)3/h6-7H,5H2,1-4H3.

What are the key properties of 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole?

2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole has a molecular weight of 396.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylsulfanyl-5-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 148911625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).