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

C11H17NO5S — CID 79886245

IUPACmethyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1C(=O)C(C)(C)S1(=O)=O)C(=O)OC
InChIInChI=1S/C11H17NO5S/c1-5-8(9(13)17-4)6-7-12-10(14)11(2,3)18(12,15)16/h6H,5,7H2,1-4H3
InChIKeyCTSWMGFOOFWIKR-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.45
Rot. Bonds4

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

methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate (PubChem CID 79886245) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate
PubChem CID79886245
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Namemethyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1C(=O)C(C)(C)S1(=O)=O)C(=O)OC
InChIInChI=1S/C11H17NO5S/c1-5-8(9(13)17-4)6-7-12-10(14)11(2,3)18(12,15)16/h6H,5,7H2,1-4H3
InChIKeyCTSWMGFOOFWIKR-UHFFFAOYSA-N
XLogP0.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate (CID 79886245) is methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate is CCC(=CCN1C(=O)C(C)(C)S1(=O)=O)C(=O)OC.
What is the InChIKey of methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate?
The InChIKey is CTSWMGFOOFWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-5-8(9(13)17-4)6-7-12-10(14)11(2,3)18(12,15)16/h6H,5,7H2,1-4H3.
What are the key properties of methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate?
methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate has a molecular weight of 275.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 79886245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).