1,3-bis[3-(3-hydroxypropylsulfanyl)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

C24H39F10N3O6S2 — CID 164969040

IUPAC1,3-bis[3-(3-hydroxypropylsulfanyl)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(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O
InChIInChI=1S/C22H31F10N3O6S2.2CH4/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37;;/h36-37H,2-14H2,1H3;2*1H4
InChIKeyCWEXMAMQLRCLJZ-UHFFFAOYSA-N
MW719.70 g/mol
LogP4.58
Rot. Bonds21

About 1,3-bis[3-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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 164969040) has the molecular formula C24H39F10N3O6S2 and a molecular weight of 719.70 g/mol. Its IUPAC name is 1,3-bis[3-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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 CID164969040
Molecular FormulaC24H39F10N3O6S2
Molecular Weight719.70 g/mol
Exact Mass719.21
IUPAC Name1,3-bis[3-(3-hydroxypropylsulfanyl)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(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O
InChIInChI=1S/C22H31F10N3O6S2.2CH4/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37;;/h36-37H,2-14H2,1H3;2*1H4
InChIKeyCWEXMAMQLRCLJZ-UHFFFAOYSA-N
XLogP4.58
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.70
LogP ≤ 54.58
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-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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 164969040) is 1,3-bis[3-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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(CCCSCCCO)c(=O)n(CCCSCCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(3-hydroxypropylsulfanyl)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 CWEXMAMQLRCLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F10N3O6S2.2CH4/c1-18(23,24)20(27,28)22(31,32)41-21(29,30)19(25,26)14-35-16(39)33(6-2-10-42-12-4-8-36)15(38)34(17(35)40)7-3-11-43-13-5-9-37;;/h36-37H,2-14H2,1H3;2*1H4.
What are the key properties of 1,3-bis[3-(3-hydroxypropylsulfanyl)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-(3-hydroxypropylsulfanyl)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 719.70 g/mol, XLogP of 4.58, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(3-hydroxypropylsulfanyl)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 164969040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).