1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione

C20H27F10N3O6S2 — CID 165064252

IUPAC1,3-bis[3-(2-hydroxyethylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCO)c1=O
InChIInChI=1S/C20H27F10N3O6S2/c1-16(21,22)18(25,26)20(29,30)39-19(27,28)17(23,24)12-33-14(37)31(4-2-8-40-10-6-34)13(36)32(15(33)38)5-3-9-41-11-7-35/h34-35H,2-12H2,1H3
InChIKeyRSAGTDNOGSYHFF-UHFFFAOYSA-N
MW659.56 g/mol
LogP2.53
Rot. Bonds19

About 1,3-bis[3-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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 165064252) has the molecular formula C20H27F10N3O6S2 and a molecular weight of 659.56 g/mol. Its IUPAC name is 1,3-bis[3-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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 CID165064252
Molecular FormulaC20H27F10N3O6S2
Molecular Weight659.56 g/mol
Exact Mass659.12
IUPAC Name1,3-bis[3-(2-hydroxyethylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCO)c1=O
InChIInChI=1S/C20H27F10N3O6S2/c1-16(21,22)18(25,26)20(29,30)39-19(27,28)17(23,24)12-33-14(37)31(4-2-8-40-10-6-34)13(36)32(15(33)38)5-3-9-41-11-7-35/h34-35H,2-12H2,1H3
InChIKeyRSAGTDNOGSYHFF-UHFFFAOYSA-N
XLogP2.53
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.56
LogP ≤ 52.53
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-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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 165064252) is 1,3-bis[3-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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(CCCSCCO)c(=O)n(CCCSCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(2-hydroxyethylsulfanyl)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 RSAGTDNOGSYHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F10N3O6S2/c1-16(21,22)18(25,26)20(29,30)39-19(27,28)17(23,24)12-33-14(37)31(4-2-8-40-10-6-34)13(36)32(15(33)38)5-3-9-41-11-7-35/h34-35H,2-12H2,1H3.
What are the key properties of 1,3-bis[3-(2-hydroxyethylsulfanyl)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-bis[3-(2-hydroxyethylsulfanyl)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 659.56 g/mol, XLogP of 2.53, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(2-hydroxyethylsulfanyl)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 165064252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).