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

C17H15NO3S — CID 102078289

IUPAC[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H15NO3S/c1-12(19)21-16-15(13-8-4-2-5-9-13)18(17(16)20)22-14-10-6-3-7-11-14/h2-11,15-16H,1H3/t15-,16-/m0/s1
InChIKeyLCEYMPUQUJPNGF-HOTGVXAUSA-N
MW313.38 g/mol
LogP3.21
Rot. Bonds4

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

[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate (PubChem CID 102078289) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
PubChem CID102078289
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H15NO3S/c1-12(19)21-16-15(13-8-4-2-5-9-13)18(17(16)20)22-14-10-6-3-7-11-14/h2-11,15-16H,1H3/t15-,16-/m0/s1
InChIKeyLCEYMPUQUJPNGF-HOTGVXAUSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.21
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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Related Compounds

(2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl) acetate
CID 102273828
methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
CID 102078294
[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078291
[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate
CID 102078290
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 54404582
[(2R,3S)-2-(2-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl] acetate
CID 10903010
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
CID 57331974
4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid
CID 10787379
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate (CID 102078289) is [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate?
The InChIKey is LCEYMPUQUJPNGF-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12(19)21-16-15(13-8-4-2-5-9-13)18(17(16)20)22-14-10-6-3-7-11-14/h2-11,15-16H,1H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate?
[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate has a molecular weight of 313.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate is sourced from PubChem (CID 102078289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).