1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

C12H18F9N3O3S3 — CID 170264444

IUPAC1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS(F)(F)F)c(=O)n(CCCS(F)(F)F)c(=O)n1CCCS(F)(F)F
InChIInChI=1S/C12H18F9N3O3S3/c13-28(14,15)7-1-4-22-10(25)23(5-2-8-29(16,17)18)12(27)24(11(22)26)6-3-9-30(19,20)21/h1-9H2
InChIKeyBOBFLIZMPJRQKK-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.72
Rot. Bonds12

About 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 170264444) has the molecular formula C12H18F9N3O3S3 and a molecular weight of 519.48 g/mol. Its IUPAC name is 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID170264444
Molecular FormulaC12H18F9N3O3S3
Molecular Weight519.48 g/mol
Exact Mass519.04
IUPAC Name1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS(F)(F)F)c(=O)n(CCCS(F)(F)F)c(=O)n1CCCS(F)(F)F
InChIInChI=1S/C12H18F9N3O3S3/c13-28(14,15)7-1-4-22-10(25)23(5-2-8-29(16,17)18)12(27)24(11(22)26)6-3-9-30(19,20)21/h1-9H2
InChIKeyBOBFLIZMPJRQKK-UHFFFAOYSA-N
XLogP4.72
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 170264444) is 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCS(F)(F)F)c(=O)n(CCCS(F)(F)F)c(=O)n1CCCS(F)(F)F.
What is the InChIKey of 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BOBFLIZMPJRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F9N3O3S3/c13-28(14,15)7-1-4-22-10(25)23(5-2-8-29(16,17)18)12(27)24(11(22)26)6-3-9-30(19,20)21/h1-9H2.
What are the key properties of 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 519.48 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-(trifluoro-λ4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 170264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).