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

C11H17FN2O3S — CID 114116681

IUPAC1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione
SMILESCCC(CC)(CN1C(=O)NC(=O)C(F)C1=O)SC
InChIInChI=1S/C11H17FN2O3S/c1-4-11(5-2,18-3)6-14-9(16)7(12)8(15)13-10(14)17/h7H,4-6H2,1-3H3,(H,13,15,17)
InChIKeyVMUNZBBDYJNFKT-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.32
Rot. Bonds5

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

1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione (PubChem CID 114116681) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione
PubChem CID114116681
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione
SMILESCCC(CC)(CN1C(=O)NC(=O)C(F)C1=O)SC
InChIInChI=1S/C11H17FN2O3S/c1-4-11(5-2,18-3)6-14-9(16)7(12)8(15)13-10(14)17/h7H,4-6H2,1-3H3,(H,13,15,17)
InChIKeyVMUNZBBDYJNFKT-UHFFFAOYSA-N
XLogP1.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione (CID 114116681) is 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione is CCC(CC)(CN1C(=O)NC(=O)C(F)C1=O)SC.
What is the InChIKey of 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The InChIKey is VMUNZBBDYJNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-4-11(5-2,18-3)6-14-9(16)7(12)8(15)13-10(14)17/h7H,4-6H2,1-3H3,(H,13,15,17).
What are the key properties of 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione has a molecular weight of 276.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methylsulfanylbutyl)-5-fluoro-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114116681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).