2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate

C14H8F17N3O2S — CID 118404135

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate (PubChem CID 118404135) has the molecular formula C14H8F17N3O2S and a molecular weight of 605.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
• PubChem CID: 118404135
• Molecular Formula: C14H8F17N3O2S
• Molecular Weight: 605.27 g/mol
• Exact Mass: 605.01
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
• SMILES: O=C(CCc1nc(=S)[nH][nH]1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H8F17N3O2S/c15-7(16,3-36-5(35)2-1-4-32-6(37)34-33-4)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-3H2,(H2,32,33,34,37)
• InChIKey: BFTINUZVRKWNIP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 70.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.27
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate (CID 118404135) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate is O=C(CCc1nc(=S)[nH][nH]1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?

The InChIKey is BFTINUZVRKWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F17N3O2S/c15-7(16,3-36-5(35)2-1-4-32-6(37)34-33-4)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-3H2,(H2,32,33,34,37).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate has a molecular weight of 605.27 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 118404135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).