methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

C13H17NO4S — CID 65170893

IUPACmethyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccccc2C)N1
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-10(9)11-7-19(16,17)8-12(14-11)13(15)18-2/h3-6,11-12,14H,7-8H2,1-2H3
InChIKeyXFQYZSWWKVSKRJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.60
Rot. Bonds2

About methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65170893) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65170893
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccccc2C)N1
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-10(9)11-7-19(16,17)8-12(14-11)13(15)18-2/h3-6,11-12,14H,7-8H2,1-2H3
InChIKeyXFQYZSWWKVSKRJ-UHFFFAOYSA-N
XLogP0.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65170893) is methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CC(c2ccccc2C)N1.
What is the InChIKey of methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is XFQYZSWWKVSKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-5-3-4-6-10(9)11-7-19(16,17)8-12(14-11)13(15)18-2/h3-6,11-12,14H,7-8H2,1-2H3.
What are the key properties of methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65170893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).