5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole

C13H12F3NO2S — CID 95062171

IUPAC5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
SMILESCc1cc(C[S@](=O)Cc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C13H12F3NO2S/c1-9-6-11(17-19-9)8-20(18)7-10-4-2-3-5-12(10)13(14,15)16/h2-6H,7-8H2,1H3/t20-/m1/s1
InChIKeyWOWJUMXUMSRIAC-HXUWFJFHSA-N
MW303.31 g/mol
LogP3.45
Rot. Bonds4

About 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole

5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole (PubChem CID 95062171) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
PubChem CID95062171
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
SMILESCc1cc(C[S@](=O)Cc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C13H12F3NO2S/c1-9-6-11(17-19-9)8-20(18)7-10-4-2-3-5-12(10)13(14,15)16/h2-6H,7-8H2,1H3/t20-/m1/s1
InChIKeyWOWJUMXUMSRIAC-HXUWFJFHSA-N
XLogP3.45
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593610
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
CID 56827604
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 86794026
5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 86166953
N-benzyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]acetamide
CID 95326812
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320749
3-[(2-ethylphenoxy)methyl]-5-methyl-1,2-oxazole
CID 60673786
5-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332582
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanamide
CID 55544203

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole (CID 95062171) is 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole is Cc1cc(C[S@](=O)Cc2ccccc2C(F)(F)F)no1.
What is the InChIKey of 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole?
The InChIKey is WOWJUMXUMSRIAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-9-6-11(17-19-9)8-20(18)7-10-4-2-3-5-12(10)13(14,15)16/h2-6H,7-8H2,1H3/t20-/m1/s1.
What are the key properties of 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole?
5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole has a molecular weight of 303.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole is sourced from PubChem (CID 95062171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).