5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

C12H7F3N2OS — CID 106922426

IUPAC5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1coc(Sc2ccc(C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,6H,1H3
InChIKeyFJJVCELBIKZHKL-UHFFFAOYSA-N
MW284.26 g/mol
LogP4.02
Rot. Bonds2

About 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 106922426) has the molecular formula C12H7F3N2OS and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID106922426
Molecular FormulaC12H7F3N2OS
Molecular Weight284.26 g/mol
Exact Mass284.02
IUPAC Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1coc(Sc2ccc(C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,6H,1H3
InChIKeyFJJVCELBIKZHKL-UHFFFAOYSA-N
XLogP4.02
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 99825618
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520148
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520157
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 103525447
4-(1,3-Oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 106922380
5-(1,3-Oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 106922384
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922397
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922405
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922412
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922415
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 106922422
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 106922423

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 106922426) is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1coc(Sc2ccc(C(F)(F)F)c(C#N)c2)n1.
What is the InChIKey of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FJJVCELBIKZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,6H,1H3.
What are the key properties of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106922426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).