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

C9H11FN2O3S — CID 107299060

IUPAC5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CC2CCSC2)C(=O)C1F
InChIInChI=1S/C9H11FN2O3S/c10-6-7(13)11-9(15)12(8(6)14)3-5-1-2-16-4-5/h5-6H,1-4H2,(H,11,13,15)
InChIKeyQFKYTAXUCBUNFA-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.16
Rot. Bonds2

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

5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 107299060) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID107299060
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Name5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CC2CCSC2)C(=O)C1F
InChIInChI=1S/C9H11FN2O3S/c10-6-7(13)11-9(15)12(8(6)14)3-5-1-2-16-4-5/h5-6H,1-4H2,(H,11,13,15)
InChIKeyQFKYTAXUCBUNFA-UHFFFAOYSA-N
XLogP0.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.16
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 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 107299060) is 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CC2CCSC2)C(=O)C1F.
What is the InChIKey of 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QFKYTAXUCBUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c10-6-7(13)11-9(15)12(8(6)14)3-5-1-2-16-4-5/h5-6H,1-4H2,(H,11,13,15).
What are the key properties of 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 246.26 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(thiolan-3-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107299060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).