methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate

C7H7NO4S — CID 588940

IUPACmethyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc(=S)n1C
InChIInChI=1S/C7H7NO4S/c1-8-4(6(10)11-2)3-5(9)12-7(8)13/h3H,1-2H3
InChIKeyYEJDVJLEDQRCIX-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.49
Rot. Bonds1

About methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate

methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate (PubChem CID 588940) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate
PubChem CID588940
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Namemethyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc(=S)n1C
InChIInChI=1S/C7H7NO4S/c1-8-4(6(10)11-2)3-5(9)12-7(8)13/h3H,1-2H3
InChIKeyYEJDVJLEDQRCIX-UHFFFAOYSA-N
XLogP0.49
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate?
The IUPAC name of methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate (CID 588940) is methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate?
The canonical SMILES for methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate is COC(=O)c1cc(=O)oc(=S)n1C.
What is the InChIKey of methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate?
The InChIKey is YEJDVJLEDQRCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-8-4(6(10)11-2)3-5(9)12-7(8)13/h3H,1-2H3.
What are the key properties of methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate?
methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate has a molecular weight of 201.20 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate is sourced from PubChem (CID 588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).