5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile

C15H16N2OS — CID 595421

IUPAC5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile
SMILESCSc1noc(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C15H16N2OS/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(19-4)17-18-13/h5-8H,1-4H3
InChIKeyMJRIJJWETKJVBK-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.23
Rot. Bonds2

About 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile

5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile (PubChem CID 595421) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile
PubChem CID595421
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile
SMILESCSc1noc(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C15H16N2OS/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(19-4)17-18-13/h5-8H,1-4H3
InChIKeyMJRIJJWETKJVBK-UHFFFAOYSA-N
XLogP4.23
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile (CID 595421) is 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile is CSc1noc(-c2ccc(C(C)(C)C)cc2)c1C#N.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile?
The InChIKey is MJRIJJWETKJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(19-4)17-18-13/h5-8H,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile?
5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-methylsulfanyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 595421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).