methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate

C10H15NO4S — CID 59942853

IUPACmethyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N1C(=O)C(C)C1SC
InChIInChI=1S/C10H15NO4S/c1-5-8(13)11(9(5)16-4)7(6(2)12)10(14)15-3/h5,7,9H,1-4H3
InChIKeyYQCMKMBNLWCGQY-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.28
Rot. Bonds4

About methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate

methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate (PubChem CID 59942853) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate
PubChem CID59942853
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Namemethyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N1C(=O)C(C)C1SC
InChIInChI=1S/C10H15NO4S/c1-5-8(13)11(9(5)16-4)7(6(2)12)10(14)15-3/h5,7,9H,1-4H3
InChIKeyYQCMKMBNLWCGQY-UHFFFAOYSA-N
XLogP0.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate (CID 59942853) is methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate is COC(=O)C(C(C)=O)N1C(=O)C(C)C1SC.
What is the InChIKey of methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate?
The InChIKey is YQCMKMBNLWCGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-5-8(13)11(9(5)16-4)7(6(2)12)10(14)15-3/h5,7,9H,1-4H3.
What are the key properties of methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate?
methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate has a molecular weight of 245.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 59942853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).