5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione

C11H17FN2O3S — CID 114124596

IUPAC5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCCCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C11H17FN2O3S/c1-18-7-5-3-2-4-6-14-10(16)8(12)9(15)13-11(14)17/h8H,2-7H2,1H3,(H,13,15,17)
InChIKeyRYYJKHCEAOQDPT-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.33
Rot. Bonds7

About 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione

5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione (PubChem CID 114124596) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione
PubChem CID114124596
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCCCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C11H17FN2O3S/c1-18-7-5-3-2-4-6-14-10(16)8(12)9(15)13-11(14)17/h8H,2-7H2,1H3,(H,13,15,17)
InChIKeyRYYJKHCEAOQDPT-UHFFFAOYSA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione (CID 114124596) is 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione is CSCCCCCCN1C(=O)NC(=O)C(F)C1=O.
What is the InChIKey of 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RYYJKHCEAOQDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-18-7-5-3-2-4-6-14-10(16)8(12)9(15)13-11(14)17/h8H,2-7H2,1H3,(H,13,15,17).
What are the key properties of 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione?
5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 276.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(6-methylsulfanylhexyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114124596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).