methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate

C11H13FN2O4S — CID 169313742

IUPACmethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(F)nc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H13FN2O4S/c1-18-11(15)8-6-9(12)13-10(7-8)14-2-4-19(16,17)5-3-14/h6-7H,2-5H2,1H3
InChIKeyWNTZVPNFFNTQOG-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.24
Rot. Bonds2

About methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate

methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate (PubChem CID 169313742) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate
PubChem CID169313742
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(F)nc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H13FN2O4S/c1-18-11(15)8-6-9(12)13-10(7-8)14-2-4-19(16,17)5-3-14/h6-7H,2-5H2,1H3
InChIKeyWNTZVPNFFNTQOG-UHFFFAOYSA-N
XLogP0.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate?
The IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate (CID 169313742) is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate?
The canonical SMILES for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate is COC(=O)c1cc(F)nc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate?
The InChIKey is WNTZVPNFFNTQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-18-11(15)8-6-9(12)13-10(7-8)14-2-4-19(16,17)5-3-14/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate?
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylate is sourced from PubChem (CID 169313742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).