1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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

C31H53F10N3O6S2 — CID 165099505

IUPAC1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O
InChIInChI=1S/C29H45F10N3O6S2.2CH4/c1-25(30,31)27(34,35)29(38,39)48-28(36,37)26(32,33)21-42-23(46)40(22(45)41(24(42)47)14-12-19-50-20-16-44)13-11-18-49-17-10-8-6-4-2-3-5-7-9-15-43;;/h43-44H,2-21H2,1H3;2*1H4
InChIKeyYBVVVRIFZRSSOK-UHFFFAOYSA-N
MW817.89 g/mol
LogP7.31
Rot. Bonds28

About 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 165099505) has the molecular formula C31H53F10N3O6S2 and a molecular weight of 817.89 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 CID165099505
Molecular FormulaC31H53F10N3O6S2
Molecular Weight817.89 g/mol
Exact Mass817.32
IUPAC Name1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O
InChIInChI=1S/C29H45F10N3O6S2.2CH4/c1-25(30,31)27(34,35)29(38,39)48-28(36,37)26(32,33)21-42-23(46)40(22(45)41(24(42)47)14-12-19-50-20-16-44)13-11-18-49-17-10-8-6-4-2-3-5-7-9-15-43;;/h43-44H,2-21H2,1H3;2*1H4
InChIKeyYBVVVRIFZRSSOK-UHFFFAOYSA-N
XLogP7.31
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 57.31
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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 165099505) is 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O.
What is the InChIKey of 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 YBVVVRIFZRSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F10N3O6S2.2CH4/c1-25(30,31)27(34,35)29(38,39)48-28(36,37)26(32,33)21-42-23(46)40(22(45)41(24(42)47)14-12-19-50-20-16-44)13-11-18-49-17-10-8-6-4-2-3-5-7-9-15-43;;/h43-44H,2-21H2,1H3;2*1H4.
What are the key properties of 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 817.89 g/mol, XLogP of 7.31, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethylsulfanyl)propyl]-3-[3-(11-hydroxyundecylsulfanyl)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 165099505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).