[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate

C12H13NO3S — CID 44586851

IUPAC[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCSN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-8(14)16-11-10(13(17-2)12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyLHEYQEUMZBRIJN-MNOVXSKESA-N
MW251.31 g/mol
LogP1.78
Rot. Bonds3

About [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate

[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate (PubChem CID 44586851) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
PubChem CID44586851
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCSN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-8(14)16-11-10(13(17-2)12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyLHEYQEUMZBRIJN-MNOVXSKESA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate (CID 44586851) is [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate is CSN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate?
The InChIKey is LHEYQEUMZBRIJN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(14)16-11-10(13(17-2)12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate?
[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate has a molecular weight of 251.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate is sourced from PubChem (CID 44586851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).