[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate

C14H17NO3S — CID 102078290

IUPAC[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C14H17NO3S/c1-9(2)12-13(18-10(3)16)14(17)15(12)19-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13-/m0/s1
InChIKeyTUNJEGAFQGMZDB-STQMWFEESA-N
MW279.36 g/mol
LogP2.49
Rot. Bonds4

About [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate

[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate (PubChem CID 102078290) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate
PubChem CID102078290
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C14H17NO3S/c1-9(2)12-13(18-10(3)16)14(17)15(12)19-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13-/m0/s1
InChIKeyTUNJEGAFQGMZDB-STQMWFEESA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.49
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
[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078289
[(2S,3S)-2-tert-butyl-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078291
methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
CID 102078294
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
(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
4-methyl-1-phenylsulfanylazetidine-2,3-dione
CID 140982809
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
[(2R,3S)-2-benzyl-1-ethoxy-4-oxoazetidin-3-yl] acetate
CID 70202991
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate (CID 102078290) is [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1C(C)C.
What is the InChIKey of [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate?
The InChIKey is TUNJEGAFQGMZDB-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)12-13(18-10(3)16)14(17)15(12)19-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate?
[(3S,4S)-2-oxo-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate has a molecular weight of 279.36 g/mol, XLogP of 2.49, 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-1-phenylsulfanyl-4-propan-2-ylazetidin-3-yl] acetate is sourced from PubChem (CID 102078290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).