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

C15H27F6N3O3S3 — CID 170264620

IUPAC1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCS(F)(F)CCCn1c(=O)n(CCCS(C)(F)F)c(=O)n(CCCS(C)(F)F)c1=O
InChIInChI=1S/C15H27F6N3O3S3/c1-28(16,17)10-4-7-22-13(25)23(8-5-11-29(2,18)19)15(27)24(14(22)26)9-6-12-30(3,20)21/h4-12H2,1-3H3
InChIKeyBZEQPRWYLHBHSN-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.95
Rot. Bonds12

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

1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 170264620) has the molecular formula C15H27F6N3O3S3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID170264620
Molecular FormulaC15H27F6N3O3S3
Molecular Weight507.59 g/mol
Exact Mass507.11
IUPAC Name1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCS(F)(F)CCCn1c(=O)n(CCCS(C)(F)F)c(=O)n(CCCS(C)(F)F)c1=O
InChIInChI=1S/C15H27F6N3O3S3/c1-28(16,17)10-4-7-22-13(25)23(8-5-11-29(2,18)19)15(27)24(14(22)26)9-6-12-30(3,20)21/h4-12H2,1-3H3
InChIKeyBZEQPRWYLHBHSN-UHFFFAOYSA-N
XLogP3.95
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.95
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-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (CID 170264620) is 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is CS(F)(F)CCCn1c(=O)n(CCCS(C)(F)F)c(=O)n(CCCS(C)(F)F)c1=O.
What is the InChIKey of 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BZEQPRWYLHBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F6N3O3S3/c1-28(16,17)10-4-7-22-13(25)23(8-5-11-29(2,18)19)15(27)24(14(22)26)9-6-12-30(3,20)21/h4-12H2,1-3H3.
What are the key properties of 1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 507.59 g/mol, XLogP of 3.95, 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-[difluoro(methyl)-λ4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 170264620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).