S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate

C24H21NO2S — CID 139180441

IUPACS-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate
SMILESCC(=O)S[C@]1(c2ccccc2)N(c2ccccc2)C(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H21NO2S/c1-18(26)28-24(20-14-8-4-9-15-20)23(2,19-12-6-3-7-13-19)22(27)25(24)21-16-10-5-11-17-21/h3-17H,1-2H3/t23-,24+/m1/s1
InChIKeyALTKABYKKFEDJC-RPWUZVMVSA-N
MW387.50 g/mol
LogP5.12
Rot. Bonds4

About S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate

S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate (PubChem CID 139180441) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate
PubChem CID139180441
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC NameS-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate
SMILESCC(=O)S[C@]1(c2ccccc2)N(c2ccccc2)C(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H21NO2S/c1-18(26)28-24(20-14-8-4-9-15-20)23(2,19-12-6-3-7-13-19)22(27)25(24)21-16-10-5-11-17-21/h3-17H,1-2H3/t23-,24+/m1/s1
InChIKeyALTKABYKKFEDJC-RPWUZVMVSA-N
XLogP5.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-3-ethyl-1-phenylazetidine-2,4-dione
CID 44626901
3-Benzyl-3-methyl-1-phenylazetidine-2,4-dione
CID 44626902
2,3-Diphenyl-2-azaspiro[3.5]nonan-1-one
CID 602417
5-Phenyl-3-(4-propan-2-ylphenyl)-1,3-thiazolidine-2,4-dione
CID 2731961
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 10523012
1,3,3,4-Tetraphenylazetidin-2-one
CID 424508
1,3,4-Triphenylazetidin-2-one
CID 436302
(4E)-4-benzylidene-3-phenyl-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 42611893
(3S,4R)-1,3,4-triphenyl-3-(trifluoromethylsulfonyl)azetidin-2-one
CID 122385712
2-Azetidinone, 1,3,4-triphenyl-, cis-
CID 6992936
1-(4-Tert-butylphenyl)-3,4-diphenylpyrrole-2,5-dione
CID 172471124
1,3,3,4,4-Pentaphenylazetidin-2-one
CID 5237254

Frequently Asked Questions

What is the IUPAC name of S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate?
The IUPAC name of S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate (CID 139180441) is S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate?
The canonical SMILES for S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate is CC(=O)S[C@]1(c2ccccc2)N(c2ccccc2)C(=O)[C@@]1(C)c1ccccc1.
What is the InChIKey of S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate?
The InChIKey is ALTKABYKKFEDJC-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-18(26)28-24(20-14-8-4-9-15-20)23(2,19-12-6-3-7-13-19)22(27)25(24)21-16-10-5-11-17-21/h3-17H,1-2H3/t23-,24+/m1/s1.
What are the key properties of S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate?
S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate has a molecular weight of 387.50 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate is sourced from PubChem (CID 139180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).