O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate

C12H11NO3S — CID 45123250

IUPACO-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
SMILESCC(=S)O[C@]1(C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H11NO3S/c1-8(17)16-12(2)11(14)15-10(13-12)9-6-4-3-5-7-9/h3-7H,1-2H3/t12-/m0/s1
InChIKeyDKPMGRHVOFMMFN-LBPRGKRZSA-N
MW249.29 g/mol
LogP2.07
Rot. Bonds2

About O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate

O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate (PubChem CID 45123250) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate.

Molecular Properties

Compound NameO-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
PubChem CID45123250
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC NameO-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
SMILESCC(=S)O[C@]1(C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H11NO3S/c1-8(17)16-12(2)11(14)15-10(13-12)9-6-4-3-5-7-9/h3-7H,1-2H3/t12-/m0/s1
InChIKeyDKPMGRHVOFMMFN-LBPRGKRZSA-N
XLogP2.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate?
The IUPAC name of O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate (CID 45123250) is O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate.
What is the SMILES notation for O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate?
The canonical SMILES for O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate is CC(=S)O[C@]1(C)N=C(c2ccccc2)OC1=O.
What is the InChIKey of O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate?
The InChIKey is DKPMGRHVOFMMFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8(17)16-12(2)11(14)15-10(13-12)9-6-4-3-5-7-9/h3-7H,1-2H3/t12-/m0/s1.
What are the key properties of O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate?
O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate has a molecular weight of 249.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate is sourced from PubChem (CID 45123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).