5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile

C13H12N2OS — CID 116858923

IUPAC5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCC(C)Sc1ccc(-c2cc(C#N)no2)cc1
InChIInChI=1S/C13H12N2OS/c1-9(2)17-12-5-3-10(4-6-12)13-7-11(8-14)15-16-13/h3-7,9H,1-2H3
InChIKeyFVTDFHHROBCDAY-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.71
Rot. Bonds3

About 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile

5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116858923) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116858923
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCC(C)Sc1ccc(-c2cc(C#N)no2)cc1
InChIInChI=1S/C13H12N2OS/c1-9(2)17-12-5-3-10(4-6-12)13-7-11(8-14)15-16-13/h3-7,9H,1-2H3
InChIKeyFVTDFHHROBCDAY-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile (CID 116858923) is 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile is CC(C)Sc1ccc(-c2cc(C#N)no2)cc1.
What is the InChIKey of 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is FVTDFHHROBCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9(2)17-12-5-3-10(4-6-12)13-7-11(8-14)15-16-13/h3-7,9H,1-2H3.
What are the key properties of 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile?
5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116858923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).