S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate

C15H19NO2S — CID 10891155

IUPACS-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate
SMILESCC(C)(C)SC(=O)C[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C15H19NO2S/c1-15(2,3)19-13(17)9-12-10-18-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGLMXAFHXMUPJJM-LBPRGKRZSA-N
MW277.39 g/mol
LogP3.28
Rot. Bonds3

About S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate

S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate (PubChem CID 10891155) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate
PubChem CID10891155
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate
SMILESCC(C)(C)SC(=O)C[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C15H19NO2S/c1-15(2,3)19-13(17)9-12-10-18-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGLMXAFHXMUPJJM-LBPRGKRZSA-N
XLogP3.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate?
The IUPAC name of S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate (CID 10891155) is S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate.
What is the SMILES notation for S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate?
The canonical SMILES for S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate is CC(C)(C)SC(=O)C[C@H]1COC(c2ccccc2)=N1.
What is the InChIKey of S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate?
The InChIKey is GLMXAFHXMUPJJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-15(2,3)19-13(17)9-12-10-18-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate?
S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethanethioate is sourced from PubChem (CID 10891155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).