3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[2-methyl-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

C29H22F26N4O4S6 — CID 161312536

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[2-methyl-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-[2-methyl-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 161312536) has the molecular formula C29H22F26N4O4S6 and a molecular weight of 1176.87 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-[2-methyl-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-[2-methyl-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: 161312536
• Molecular Formula: C29H22F26N4O4S6
• Molecular Weight: 1176.87 g/mol
• Exact Mass: 1175.96
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[2-methyl-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(SCC(C)C(=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/C29H22F26N4O4S6/c1-10(12(60)62-5-3-18(30,31)20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)7-64-14-56-58-16(68-14)66-9-67-17-59-57-15(69-17)65-8-11(2)13(61)63-6-4-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h10-11H,3-9H2,1-2H3
• InChIKey: IYXGAVFEYWTMNH-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 104.16 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.87
LogP ≤ 5	13.03
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-[2-methyl-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-[2-methyl-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 161312536) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[2-methyl-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-[2-methyl-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-[2-methyl-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(SCC(C)C(=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-[2-methyl-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 IYXGAVFEYWTMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F26N4O4S6/c1-10(12(60)62-5-3-18(30,31)20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)7-64-14-56-58-16(68-14)66-9-67-17-59-57-15(69-17)65-8-11(2)13(61)63-6-4-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h10-11H,3-9H2,1-2H3.

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-[2-methyl-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-[2-methyl-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 1176.87 g/mol, XLogP of 13.03, 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-[2-methyl-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 161312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).