1,3-bis[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;methane

C36H63F10N3O6S2 — CID 165068866

IUPAC1,3-bis[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;methane
SMILESC.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O
InChIInChI=1S/C34H55F10N3O6S2.2CH4/c1-30(35,36)32(39,40)34(43,44)53-33(41,42)31(37,38)26-47-28(51)45(18-16-24-54-22-14-10-6-2-4-8-12-20-48)27(50)46(29(47)52)19-17-25-55-23-15-11-7-3-5-9-13-21-49;;/h48-49H,2-26H2,1H3;2*1H4
InChIKeySKNWMSSQKLGUKC-UHFFFAOYSA-N
MW888.03 g/mol
LogP9.26
Rot. Bonds33

About 1,3-bis[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;methane

1,3-bis[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;methane (PubChem CID 165068866) has the molecular formula C36H63F10N3O6S2 and a molecular weight of 888.03 g/mol. Its IUPAC name is 1,3-bis[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;methane.

Molecular Properties

Compound Name1,3-bis[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;methane
PubChem CID165068866
Molecular FormulaC36H63F10N3O6S2
Molecular Weight888.03 g/mol
Exact Mass887.40
IUPAC Name1,3-bis[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;methane
SMILESC.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O
InChIInChI=1S/C34H55F10N3O6S2.2CH4/c1-30(35,36)32(39,40)34(43,44)53-33(41,42)31(37,38)26-47-28(51)45(18-16-24-54-22-14-10-6-2-4-8-12-20-48)27(50)46(29(47)52)19-17-25-55-23-15-11-7-3-5-9-13-21-49;;/h48-49H,2-26H2,1H3;2*1H4
InChIKeySKNWMSSQKLGUKC-UHFFFAOYSA-N
XLogP9.26
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.03
LogP ≤ 59.26
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-bis[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;methane?
The IUPAC name of 1,3-bis[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;methane (CID 165068866) is 1,3-bis[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;methane.
What is the SMILES notation for 1,3-bis[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;methane?
The canonical SMILES for 1,3-bis[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;methane is C.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCO)c1=O.
What is the InChIKey of 1,3-bis[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;methane?
The InChIKey is SKNWMSSQKLGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55F10N3O6S2.2CH4/c1-30(35,36)32(39,40)34(43,44)53-33(41,42)31(37,38)26-47-28(51)45(18-16-24-54-22-14-10-6-2-4-8-12-20-48)27(50)46(29(47)52)19-17-25-55-23-15-11-7-3-5-9-13-21-49;;/h48-49H,2-26H2,1H3;2*1H4.
What are the key properties of 1,3-bis[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;methane?
1,3-bis[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;methane has a molecular weight of 888.03 g/mol, XLogP of 9.26, 33 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[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;methane is sourced from PubChem (CID 165068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).