methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate

C10H15NO3S — CID 88754688

IUPACmethyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate
SMILESCCC(=S)C(C)(C(=O)OC)C1CC(=O)N1
InChIInChI=1S/C10H15NO3S/c1-4-7(15)10(2,9(13)14-3)6-5-8(12)11-6/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyMSJJYCWWYPDPDO-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.83
Rot. Bonds4

About methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate

methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate (PubChem CID 88754688) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate
PubChem CID88754688
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namemethyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate
SMILESCCC(=S)C(C)(C(=O)OC)C1CC(=O)N1
InChIInChI=1S/C10H15NO3S/c1-4-7(15)10(2,9(13)14-3)6-5-8(12)11-6/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyMSJJYCWWYPDPDO-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate?
The IUPAC name of methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate (CID 88754688) is methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate.
What is the SMILES notation for methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate?
The canonical SMILES for methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate is CCC(=S)C(C)(C(=O)OC)C1CC(=O)N1.
What is the InChIKey of methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate?
The InChIKey is MSJJYCWWYPDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-4-7(15)10(2,9(13)14-3)6-5-8(12)11-6/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate?
methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate has a molecular weight of 229.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-oxoazetidin-2-yl)-3-sulfanylidenepentanoate is sourced from PubChem (CID 88754688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).