2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile

C13H12N2OS — CID 119086040

IUPAC2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile
SMILESCCc1c(C#N)ccc(SC)c1-c1ncco1
InChIInChI=1S/C13H12N2OS/c1-3-10-9(8-14)4-5-11(17-2)12(10)13-15-6-7-16-13/h4-7H,3H2,1-2H3
InChIKeyJHUXUCADOTWGFI-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.50
Rot. Bonds3

About 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile

2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile (PubChem CID 119086040) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile
PubChem CID119086040
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile
SMILESCCc1c(C#N)ccc(SC)c1-c1ncco1
InChIInChI=1S/C13H12N2OS/c1-3-10-9(8-14)4-5-11(17-2)12(10)13-15-6-7-16-13/h4-7H,3H2,1-2H3
InChIKeyJHUXUCADOTWGFI-UHFFFAOYSA-N
XLogP3.50
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile?
The IUPAC name of 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile (CID 119086040) is 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile.
What is the SMILES notation for 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile?
The canonical SMILES for 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile is CCc1c(C#N)ccc(SC)c1-c1ncco1.
What is the InChIKey of 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile?
The InChIKey is JHUXUCADOTWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-3-10-9(8-14)4-5-11(17-2)12(10)13-15-6-7-16-13/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile?
2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methylsulfanyl-3-(1,3-oxazol-2-yl)benzonitrile is sourced from PubChem (CID 119086040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).