(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one

C11H12INO2S — CID 44586750

IUPAC(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1I
InChIInChI=1S/C11H12INO2S/c1-15-10-9(13(16-2)11(10)14)7-5-3-4-6-8(7)12/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyWYKFFHYFPWXNIE-VHSXEESVSA-N
MW349.19 g/mol
LogP2.47
Rot. Bonds3

About (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one

(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one (PubChem CID 44586750) has the molecular formula C11H12INO2S and a molecular weight of 349.19 g/mol. Its IUPAC name is (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
PubChem CID44586750
Molecular FormulaC11H12INO2S
Molecular Weight349.19 g/mol
Exact Mass348.96
IUPAC Name(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1I
InChIInChI=1S/C11H12INO2S/c1-15-10-9(13(16-2)11(10)14)7-5-3-4-6-8(7)12/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyWYKFFHYFPWXNIE-VHSXEESVSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one (CID 44586750) is (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one is CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1I.
What is the InChIKey of (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The InChIKey is WYKFFHYFPWXNIE-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12INO2S/c1-15-10-9(13(16-2)11(10)14)7-5-3-4-6-8(7)12/h3-6,9-10H,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one has a molecular weight of 349.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one is sourced from PubChem (CID 44586750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).