1,3-bis[3-(6-hydroxyhexylsulfanyl)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

C30H51F10N3O6S2 — CID 165069838

IUPAC1,3-bis[3-(6-hydroxyhexylsulfanyl)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(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c1=O
InChIInChI=1S/C28H43F10N3O6S2.2CH4/c1-24(29,30)26(33,34)28(37,38)47-27(35,36)25(31,32)20-41-22(45)39(12-10-18-48-16-8-4-2-6-14-42)21(44)40(23(41)46)13-11-19-49-17-9-5-3-7-15-43;;/h42-43H,2-20H2,1H3;2*1H4
InChIKeySOOWKLUKFMZIAY-UHFFFAOYSA-N
MW803.87 g/mol
LogP6.92
Rot. Bonds27

About 1,3-bis[3-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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 165069838) has the molecular formula C30H51F10N3O6S2 and a molecular weight of 803.87 g/mol. Its IUPAC name is 1,3-bis[3-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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 CID165069838
Molecular FormulaC30H51F10N3O6S2
Molecular Weight803.87 g/mol
Exact Mass803.31
IUPAC Name1,3-bis[3-(6-hydroxyhexylsulfanyl)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(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c1=O
InChIInChI=1S/C28H43F10N3O6S2.2CH4/c1-24(29,30)26(33,34)28(37,38)47-27(35,36)25(31,32)20-41-22(45)39(12-10-18-48-16-8-4-2-6-14-42)21(44)40(23(41)46)13-11-19-49-17-9-5-3-7-15-43;;/h42-43H,2-20H2,1H3;2*1H4
InChIKeySOOWKLUKFMZIAY-UHFFFAOYSA-N
XLogP6.92
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.87
LogP ≤ 56.92
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'}

Analyze 1,3-bis[3-(6-hydroxyhexylsulfanyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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 165069838) is 1,3-bis[3-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(6-hydroxyhexylsulfanyl)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 SOOWKLUKFMZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F10N3O6S2.2CH4/c1-24(29,30)26(33,34)28(37,38)47-27(35,36)25(31,32)20-41-22(45)39(12-10-18-48-16-8-4-2-6-14-42)21(44)40(23(41)46)13-11-19-49-17-9-5-3-7-15-43;;/h42-43H,2-20H2,1H3;2*1H4.
What are the key properties of 1,3-bis[3-(6-hydroxyhexylsulfanyl)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-(6-hydroxyhexylsulfanyl)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 803.87 g/mol, XLogP of 6.92, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(6-hydroxyhexylsulfanyl)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 165069838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).