1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione

C20H13F25N2S3 — CID 158195350

About 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione

1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione (PubChem CID 158195350) has the molecular formula C20H13F25N2S3 and a molecular weight of 852.49 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione.

Molecular Properties

• Compound Name: 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
• PubChem CID: 158195350
• Molecular Formula: C20H13F25N2S3
• Molecular Weight: 852.49 g/mol
• Exact Mass: 851.98
• IUPAC Name: 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
• SMILES: CC(F)(F)C(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)C(F)(F)F)c1=S
• InChI: InChI=1S/C20H13F25N2S3/c1-9(21,22)12(27,28)15(33,34)16(35,36)13(29,30)10(23,24)2-4-46-6(48)7(49)47(8(46)50)5-3-11(25,26)14(31,32)17(37,38)18(39,40)19(41,42)20(43,44)45/h48-49H,2-5H2,1H3
• InChIKey: KIULBRCYUASPSM-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 9.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.49
LogP ≤ 5	10.95
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 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?

The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione (CID 158195350) is 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione.

What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?

The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione is CC(F)(F)C(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)C(F)(F)F)c1=S.

What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?

The InChIKey is KIULBRCYUASPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F25N2S3/c1-9(21,22)12(27,28)15(33,34)16(35,36)13(29,30)10(23,24)2-4-46-6(48)7(49)47(8(46)50)5-3-11(25,26)14(31,32)17(37,38)18(39,40)19(41,42)20(43,44)45/h48-49H,2-5H2,1H3.

What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?

1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione has a molecular weight of 852.49 g/mol, XLogP of 10.95, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione is sourced from PubChem (CID 158195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).