(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

C14H19NO5S — CID 80515049

IUPAC(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3
InChIKeyIKZYTPDZCZSPNK-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.52
Rot. Bonds5

About (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (PubChem CID 80515049) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
PubChem CID80515049
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3
InChIKeyIKZYTPDZCZSPNK-UHFFFAOYSA-N
XLogP0.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (CID 80515049) is (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is COc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The InChIKey is IKZYTPDZCZSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate has a molecular weight of 313.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is sourced from PubChem (CID 80515049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).