(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one

C13H15NO2S — CID 44586788

IUPAC(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-16-12-11(14(17-2)13(12)15)9-8-10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/b9-8+/t11-,12+/m0/s1
InChIKeyFHBSQXWUVRIBQI-VDTGWRSZSA-N
MW249.34 g/mol
LogP2.20
Rot. Bonds4

About (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one

(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 44586788) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID44586788
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-16-12-11(14(17-2)13(12)15)9-8-10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/b9-8+/t11-,12+/m0/s1
InChIKeyFHBSQXWUVRIBQI-VDTGWRSZSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 44586788) is (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one is CO[C@H]1C(=O)N(SC)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is FHBSQXWUVRIBQI-VDTGWRSZSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-12-11(14(17-2)13(12)15)9-8-10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/b9-8+/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 249.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-1-methylsulfanyl-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 44586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).