1,3-bis[3-(4-hydroxybutylsulfanyl)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

C26H43F10N3O6S2 — CID 165077264

IUPAC1,3-bis[3-(4-hydroxybutylsulfanyl)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(CCCSCCCCO)c(=O)n(CCCSCCCCO)c1=O
InChIInChI=1S/C24H35F10N3O6S2.2CH4/c1-20(25,26)22(29,30)24(33,34)43-23(31,32)21(27,28)16-37-18(41)35(8-6-14-44-12-4-2-10-38)17(40)36(19(37)42)9-7-15-45-13-5-3-11-39;;/h38-39H,2-16H2,1H3;2*1H4
InChIKeyUNBFTZVZAXJYFX-UHFFFAOYSA-N
MW747.76 g/mol
LogP5.36
Rot. Bonds23

About 1,3-bis[3-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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 165077264) has the molecular formula C26H43F10N3O6S2 and a molecular weight of 747.76 g/mol. Its IUPAC name is 1,3-bis[3-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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 CID165077264
Molecular FormulaC26H43F10N3O6S2
Molecular Weight747.76 g/mol
Exact Mass747.24
IUPAC Name1,3-bis[3-(4-hydroxybutylsulfanyl)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(CCCSCCCCO)c(=O)n(CCCSCCCCO)c1=O
InChIInChI=1S/C24H35F10N3O6S2.2CH4/c1-20(25,26)22(29,30)24(33,34)43-23(31,32)21(27,28)16-37-18(41)35(8-6-14-44-12-4-2-10-38)17(40)36(19(37)42)9-7-15-45-13-5-3-11-39;;/h38-39H,2-16H2,1H3;2*1H4
InChIKeyUNBFTZVZAXJYFX-UHFFFAOYSA-N
XLogP5.36
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.76
LogP ≤ 55.36
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-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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 165077264) is 1,3-bis[3-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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(CCCSCCCCO)c(=O)n(CCCSCCCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(4-hydroxybutylsulfanyl)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 UNBFTZVZAXJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F10N3O6S2.2CH4/c1-20(25,26)22(29,30)24(33,34)43-23(31,32)21(27,28)16-37-18(41)35(8-6-14-44-12-4-2-10-38)17(40)36(19(37)42)9-7-15-45-13-5-3-11-39;;/h38-39H,2-16H2,1H3;2*1H4.
What are the key properties of 1,3-bis[3-(4-hydroxybutylsulfanyl)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-(4-hydroxybutylsulfanyl)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 747.76 g/mol, XLogP of 5.36, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-hydroxybutylsulfanyl)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 165077264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).