4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile

C17H15NO2S — CID 107659317

IUPAC4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
SMILESCSc1ccc(C(=O)COc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H15NO2S/c1-12-3-4-13(10-18)9-17(12)20-11-16(19)14-5-7-15(21-2)8-6-14/h3-9H,11H2,1-2H3
InChIKeyMBVDMFAEZHSWCW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.85
Rot. Bonds5

About 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile

4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 107659317) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID107659317
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
SMILESCSc1ccc(C(=O)COc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H15NO2S/c1-12-3-4-13(10-18)9-17(12)20-11-16(19)14-5-7-15(21-2)8-6-14/h3-9H,11H2,1-2H3
InChIKeyMBVDMFAEZHSWCW-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 113256525
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile (CID 107659317) is 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile is CSc1ccc(C(=O)COc2cc(C#N)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is MBVDMFAEZHSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12-3-4-13(10-18)9-17(12)20-11-16(19)14-5-7-15(21-2)8-6-14/h3-9H,11H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 297.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 107659317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).