2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate

C13H25NO6S — CID 59779744

IUPAC2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
SMILESCOCC(C)(COC)C(=O)OCCN1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO6S/c1-13(10-18-2,11-19-3)12(15)20-8-7-14-6-4-5-9-21(14,16)17/h4-11H2,1-3H3
InChIKeyWKJATIPKYMXFOW-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.25
Rot. Bonds8

About 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate

2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate (PubChem CID 59779744) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
PubChem CID59779744
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
SMILESCOCC(C)(COC)C(=O)OCCN1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO6S/c1-13(10-18-2,11-19-3)12(15)20-8-7-14-6-4-5-9-21(14,16)17/h4-11H2,1-3H3
InChIKeyWKJATIPKYMXFOW-UHFFFAOYSA-N
XLogP0.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The IUPAC name of 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate (CID 59779744) is 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate.
What is the SMILES notation for 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The canonical SMILES for 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate is COCC(C)(COC)C(=O)OCCN1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The InChIKey is WKJATIPKYMXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-13(10-18-2,11-19-3)12(15)20-8-7-14-6-4-5-9-21(14,16)17/h4-11H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate has a molecular weight of 323.41 g/mol, XLogP of 0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiazinan-2-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate is sourced from PubChem (CID 59779744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).