4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione

C17H10F22N2S3 — CID 158195347

About 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione

4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione (PubChem CID 158195347) has the molecular formula C17H10F22N2S3 and a molecular weight of 756.44 g/mol. Its IUPAC name is 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione.

Molecular Properties

• Compound Name: 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione
• PubChem CID: 158195347
• Molecular Formula: C17H10F22N2S3
• Molecular Weight: 756.44 g/mol
• Exact Mass: 755.97
• IUPAC Name: 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
• InChI: InChI=1S/C17H10F22N2S3/c18-8(19,10(22,23)12(26,27)14(30,31)16(34,35)36)1-3-40-5(42)6(43)41(7(40)44)4-2-9(20,21)11(24,25)13(28,29)15(32,33)17(37,38)39/h42-43H,1-4H2
• InChIKey: LJRDOVRAFZYFKK-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 9.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.44
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione?

The IUPAC name of 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione (CID 158195347) is 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione.

What is the SMILES notation for 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione?

The canonical SMILES for 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.

What is the InChIKey of 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione?

The InChIKey is LJRDOVRAFZYFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F22N2S3/c18-8(19,10(22,23)12(26,27)14(30,31)16(34,35)36)1-3-40-5(42)6(43)41(7(40)44)4-2-9(20,21)11(24,25)13(28,29)15(32,33)17(37,38)39/h42-43H,1-4H2.

What are the key properties of 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione?

4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione has a molecular weight of 756.44 g/mol, XLogP of 9.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione is sourced from PubChem (CID 158195347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).