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

C13H9F3N2OS — CID 106922457

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C#N)oc1C
InChIInChI=1S/C13H9F3N2OS/c1-7-8(2)19-12(18-7)20-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5H,1-2H3
InChIKeyGTKMDXIFWORPSR-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.33
Rot. Bonds2

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 106922457) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
PubChem CID106922457
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C#N)oc1C
InChIInChI=1S/C13H9F3N2OS/c1-7-8(2)19-12(18-7)20-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5H,1-2H3
InChIKeyGTKMDXIFWORPSR-UHFFFAOYSA-N
XLogP4.33
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (CID 106922457) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is Cc1nc(Sc2ccc(C(F)(F)F)cc2C#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GTKMDXIFWORPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c1-7-8(2)19-12(18-7)20-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5H,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 298.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106922457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).