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

C14H15NO3S — CID 44586811

IUPAC[(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate
SMILESCSN1C(=O)[C@H](OC(C)=O)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-10(16)18-13-12(15(19-2)14(13)17)9-8-11-6-4-3-5-7-11/h3-9,12-13H,1-2H3/b9-8+/t12-,13+/m0/s1
InChIKeyXZZFEQXMHCUFCH-AYSSICMYSA-N
MW277.34 g/mol
LogP2.12
Rot. Bonds4

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

[(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate (PubChem CID 44586811) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate
PubChem CID44586811
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name[(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate
SMILESCSN1C(=O)[C@H](OC(C)=O)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-10(16)18-13-12(15(19-2)14(13)17)9-8-11-6-4-3-5-7-11/h3-9,12-13H,1-2H3/b9-8+/t12-,13+/m0/s1
InChIKeyXZZFEQXMHCUFCH-AYSSICMYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.12
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 [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate (CID 44586811) is [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate is CSN1C(=O)[C@H](OC(C)=O)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate?
The InChIKey is XZZFEQXMHCUFCH-AYSSICMYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10(16)18-13-12(15(19-2)14(13)17)9-8-11-6-4-3-5-7-11/h3-9,12-13H,1-2H3/b9-8+/t12-,13+/m0/s1.
What are the key properties of [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate?
[(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate has a molecular weight of 277.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-methylsulfanyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl] acetate is sourced from PubChem (CID 44586811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).