(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate

C13H17NO5S — CID 58283449

IUPAC(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCOc1ccc(COC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO5S/c1-18-12-4-2-11(3-5-12)10-19-13(15)14-6-8-20(16,17)9-7-14/h2-5H,6-10H2,1H3
InChIKeyLYOGYYNQQGXSIX-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.06
Rot. Bonds3

About (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate

(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 58283449) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID58283449
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCOc1ccc(COC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO5S/c1-18-12-4-2-11(3-5-12)10-19-13(15)14-6-8-20(16,17)9-7-14/h2-5H,6-10H2,1H3
InChIKeyLYOGYYNQQGXSIX-UHFFFAOYSA-N
XLogP1.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 58283449) is (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate is COc1ccc(COC(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is LYOGYYNQQGXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-18-12-4-2-11(3-5-12)10-19-13(15)14-6-8-20(16,17)9-7-14/h2-5H,6-10H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate?
(4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 58283449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).