S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate

C13H10F3NO2S — CID 2746178

IUPACS-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate
SMILESCc1noc(C)c1C(=O)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-7-11(8(2)19-17-7)12(18)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyPJPKLBMSZBCHAU-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.24
Rot. Bonds2

About S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate

S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate (PubChem CID 2746178) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate
PubChem CID2746178
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC NameS-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate
SMILESCc1noc(C)c1C(=O)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-7-11(8(2)19-17-7)12(18)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyPJPKLBMSZBCHAU-UHFFFAOYSA-N
XLogP4.24
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.24
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-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate (CID 2746178) is S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate is Cc1noc(C)c1C(=O)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate?
The InChIKey is PJPKLBMSZBCHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7-11(8(2)19-17-7)12(18)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3.
What are the key properties of S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate?
S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate has a molecular weight of 301.29 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(trifluoromethyl)phenyl] 3,5-dimethyl-1,2-oxazole-4-carbothioate is sourced from PubChem (CID 2746178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).