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

C11H12FNO2S — CID 44587308

IUPAC(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1cccc(F)c1
InChIInChI=1S/C11H12FNO2S/c1-15-10-9(13(16-2)11(10)14)7-4-3-5-8(12)6-7/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyMZGMTWWSUYAFKV-VHSXEESVSA-N
MW241.29 g/mol
LogP2.00
Rot. Bonds3

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

(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one (PubChem CID 44587308) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
PubChem CID44587308
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1cccc(F)c1
InChIInChI=1S/C11H12FNO2S/c1-15-10-9(13(16-2)11(10)14)7-4-3-5-8(12)6-7/h3-6,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyMZGMTWWSUYAFKV-VHSXEESVSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.00
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)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one (CID 44587308) is (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one is CO[C@H]1C(=O)N(SC)[C@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
The InChIKey is MZGMTWWSUYAFKV-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-15-10-9(13(16-2)11(10)14)7-4-3-5-8(12)6-7/h3-6,9-10H,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one?
(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one is sourced from PubChem (CID 44587308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).