1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione

C33H46F17N3O7S2 — CID 167138523

IUPAC1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCO
InChIInChI=1S/C33H46F17N3O7S2/c34-26(35,30(43,44)59-32(47,48)28(38,39)33(49,50)60-31(45,46)27(36,37)29(40,41)42)22-53-24(57)51(14-12-20-61-18-10-6-3-1-2-4-8-16-54)23(56)52(25(53)58)15-13-21-62-19-11-7-5-9-17-55/h54-55H,1-22H2
InChIKeyKGMZYFDGHYKGLL-UHFFFAOYSA-N
MW983.84 g/mol
LogP8.57
Rot. Bonds33

About 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione

1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 167138523) has the molecular formula C33H46F17N3O7S2 and a molecular weight of 983.84 g/mol. Its IUPAC name is 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID167138523
Molecular FormulaC33H46F17N3O7S2
Molecular Weight983.84 g/mol
Exact Mass983.25
IUPAC Name1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCO
InChIInChI=1S/C33H46F17N3O7S2/c34-26(35,30(43,44)59-32(47,48)28(38,39)33(49,50)60-31(45,46)27(36,37)29(40,41)42)22-53-24(57)51(14-12-20-61-18-10-6-3-1-2-4-8-16-54)23(56)52(25(53)58)15-13-21-62-19-11-7-5-9-17-55/h54-55H,1-22H2
InChIKeyKGMZYFDGHYKGLL-UHFFFAOYSA-N
XLogP8.57
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.84
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione (CID 167138523) is 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCO.
What is the InChIKey of 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KGMZYFDGHYKGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F17N3O7S2/c34-26(35,30(43,44)59-32(47,48)28(38,39)33(49,50)60-31(45,46)27(36,37)29(40,41)42)22-53-24(57)51(14-12-20-61-18-10-6-3-1-2-4-8-16-54)23(56)52(25(53)58)15-13-21-62-19-11-7-5-9-17-55/h54-55H,1-22H2.
What are the key properties of 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 983.84 g/mol, XLogP of 8.57, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 167138523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).