[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate

C18H17NO3S — CID 58843843

IUPAC[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-13(20)22-18(23-15-11-7-4-8-12-15)16(19(2)17(18)21)14-9-5-3-6-10-14/h3-12,16H,1-2H3/t16-,18-/m0/s1
InChIKeyLRKIQTDNFMUZLW-WMZOPIPTSA-N
MW327.41 g/mol
LogP3.25
Rot. Bonds4

About [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate

[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate (PubChem CID 58843843) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
PubChem CID58843843
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-13(20)22-18(23-15-11-7-4-8-12-15)16(19(2)17(18)21)14-9-5-3-6-10-14/h3-12,16H,1-2H3/t16-,18-/m0/s1
InChIKeyLRKIQTDNFMUZLW-WMZOPIPTSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67612321
[2-(2-Fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 21477817
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 54404582
[2-(4-Fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 67582179
[2-(4-fluorophenyl)-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67627819
[2-(2-fluorophenyl)-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67720766
(8-Oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
CID 469523
(3r,4s)-2-Oxo-4-phenyl-1-[(1s)-1-phenylethyl]azetidin-3-yl acetate
CID 11833830
(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 139191639
(3R,4S)-1-cyclohexyl-3-methoxy-4-phenylazetidin-2-one
CID 162413272
[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
CID 16726903

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate (CID 58843843) is [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate is CC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(C)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate?
The InChIKey is LRKIQTDNFMUZLW-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13(20)22-18(23-15-11-7-4-8-12-15)16(19(2)17(18)21)14-9-5-3-6-10-14/h3-12,16H,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate?
[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate has a molecular weight of 327.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate is sourced from PubChem (CID 58843843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).