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

C10H15FN2O3S — CID 114126866

IUPAC5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C10H15FN2O3S/c1-17-6-4-2-3-5-13-9(15)7(11)8(14)12-10(13)16/h7H,2-6H2,1H3,(H,12,14,16)
InChIKeyMHLLALCATWCPRI-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.94
Rot. Bonds6

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

5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione (PubChem CID 114126866) has the molecular formula C10H15FN2O3S and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione
PubChem CID114126866
Molecular FormulaC10H15FN2O3S
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C10H15FN2O3S/c1-17-6-4-2-3-5-13-9(15)7(11)8(14)12-10(13)16/h7H,2-6H2,1H3,(H,12,14,16)
InChIKeyMHLLALCATWCPRI-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.94
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-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione (CID 114126866) is 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione is CSCCCCCN1C(=O)NC(=O)C(F)C1=O.
What is the InChIKey of 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MHLLALCATWCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O3S/c1-17-6-4-2-3-5-13-9(15)7(11)8(14)12-10(13)16/h7H,2-6H2,1H3,(H,12,14,16).
What are the key properties of 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione?
5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 262.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(5-methylsulfanylpentyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114126866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).