2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile

C11H5F3N2OS — CID 106922381

IUPAC2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ncco1
InChIInChI=1S/C11H5F3N2OS/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-10-16-3-4-17-10/h1-5H
InChIKeyMBPKECNGKBLEII-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.72
Rot. Bonds2

About 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile

2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 106922381) has the molecular formula C11H5F3N2OS and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
PubChem CID106922381
Molecular FormulaC11H5F3N2OS
Molecular Weight270.24 g/mol
Exact Mass270.01
IUPAC Name2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ncco1
InChIInChI=1S/C11H5F3N2OS/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-10-16-3-4-17-10/h1-5H
InChIKeyMBPKECNGKBLEII-UHFFFAOYSA-N
XLogP3.72
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile (CID 106922381) is 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1ncco1.
What is the InChIKey of 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is MBPKECNGKBLEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2OS/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-10-16-3-4-17-10/h1-5H.
What are the key properties of 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 270.24 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106922381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).