methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate

C7H11NO5S — CID 79886599

IUPACmethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-7(2)6(10)8(14(7,11)12)4-5(9)13-3/h4H2,1-3H3
InChIKeyLXQWKOXPHOESRP-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.89
Rot. Bonds2

About methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate

methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate (PubChem CID 79886599) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate
PubChem CID79886599
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Namemethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-7(2)6(10)8(14(7,11)12)4-5(9)13-3/h4H2,1-3H3
InChIKeyLXQWKOXPHOESRP-UHFFFAOYSA-N
XLogP-0.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate?
The IUPAC name of methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate (CID 79886599) is methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate?
The canonical SMILES for methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate is COC(=O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate?
The InChIKey is LXQWKOXPHOESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-7(2)6(10)8(14(7,11)12)4-5(9)13-3/h4H2,1-3H3.
What are the key properties of methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate?
methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate has a molecular weight of 221.23 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetate is sourced from PubChem (CID 79886599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).