3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C28H20F26N4O4S6 — CID 140692044

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 140692044) has the molecular formula C28H20F26N4O4S6 and a molecular weight of 1162.84 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• PubChem CID: 140692044
• Molecular Formula: C28H20F26N4O4S6
• Molecular Weight: 1162.84 g/mol
• Exact Mass: 1161.94
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• SMILES: CC(CSc1nnc(SCSc2nnc(SCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)s1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H20F26N4O4S6/c1-10(12(60)62-6-4-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54)8-64-14-56-58-16(68-14)66-9-65-15-57-55-13(67-15)63-7-2-11(59)61-5-3-17(29,30)19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51/h10H,2-9H2,1H3
• InChIKey: IRCZQISXPFGOLW-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 104.16 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.84
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 140692044) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CC(CSc1nnc(SCSc2nnc(SCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)s1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The InChIKey is IRCZQISXPFGOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F26N4O4S6/c1-10(12(60)62-6-4-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54)8-64-14-56-58-16(68-14)66-9-65-15-57-55-13(67-15)63-7-2-11(59)61-5-3-17(29,30)19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51/h10H,2-9H2,1H3.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 1162.84 g/mol, XLogP of 12.79, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 140692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).