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

C31H49F10N3O6S2 — CID 165063593

IUPAC1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O
InChIInChI=1S/C31H49F10N3O6S2/c1-27(32,33)29(36,37)31(40,41)50-30(38,39)28(34,35)23-44-25(48)42(15-13-21-51-19-11-7-4-2-3-5-9-17-45)24(47)43(26(44)49)16-14-22-52-20-12-8-6-10-18-46/h45-46H,2-23H2,1H3
InChIKeyPVFDOBOPJSNBLN-UHFFFAOYSA-N
MW813.86 g/mol
LogP6.82
Rot. Bonds30

About 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 165063593) has the molecular formula C31H49F10N3O6S2 and a molecular weight of 813.86 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-hexafluorobutoxy)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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID165063593
Molecular FormulaC31H49F10N3O6S2
Molecular Weight813.86 g/mol
Exact Mass813.29
IUPAC Name1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O
InChIInChI=1S/C31H49F10N3O6S2/c1-27(32,33)29(36,37)31(40,41)50-30(38,39)28(34,35)23-44-25(48)42(15-13-21-51-19-11-7-4-2-3-5-9-17-45)24(47)43(26(44)49)16-14-22-52-20-12-8-6-10-18-46/h45-46H,2-23H2,1H3
InChIKeyPVFDOBOPJSNBLN-UHFFFAOYSA-N
XLogP6.82
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-hexafluorobutoxy)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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (CID 165063593) is 1-[3-(6-hydroxyhexylsulfanyl)propyl]-3-[3-(9-hydroxynonylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)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-hexafluorobutoxy)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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O.
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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PVFDOBOPJSNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F10N3O6S2/c1-27(32,33)29(36,37)31(40,41)50-30(38,39)28(34,35)23-44-25(48)42(15-13-21-51-19-11-7-4-2-3-5-9-17-45)24(47)43(26(44)49)16-14-22-52-20-12-8-6-10-18-46/h45-46H,2-23H2,1H3.
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-hexafluorobutoxy)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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 813.86 g/mol, XLogP of 6.82, 30 rotatable bonds, 2 hydrogen bond donors, and 11 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-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 165063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).