4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile

C19H19NOS — CID 10852409

IUPAC4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
SMILESCS/C=C(/COCc1cccc(C)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NOS/c1-15-4-3-5-17(10-15)12-21-13-19(14-22-2)18-8-6-16(11-20)7-9-18/h3-10,14H,12-13H2,1-2H3/b19-14-
InChIKeyQPENWNQCBOQVTD-RGEXLXHISA-N
MW309.43 g/mol
LogP4.79
Rot. Bonds6

About 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile

4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile (PubChem CID 10852409) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
PubChem CID10852409
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
SMILESCS/C=C(/COCc1cccc(C)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NOS/c1-15-4-3-5-17(10-15)12-21-13-19(14-22-2)18-8-6-16(11-20)7-9-18/h3-10,14H,12-13H2,1-2H3/b19-14-
InChIKeyQPENWNQCBOQVTD-RGEXLXHISA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Pentafluoro-lambda6-sulfanyl)-1,1-diphenylethoxy]propanenitrile
CID 155195769
4,4'-[Oxybis(methylene)]dibenzonitrile
CID 13117974
4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
CID 57386740
5-Phenyl-2-phenylmethoxypentanenitrile
CID 91422096
4-[Methoxy(phenyl)methyl]benzonitrile
CID 129228368
3-[(Cyclohexyloxy)methyl]benzonitrile
CID 24695989
2-fluoro-4-[(E)-1-[4-(methoxymethyl)phenyl]prop-1-en-2-yl]benzonitrile
CID 17762699
4-[2,2-Difluoro-2-[(4-propylphenyl)methoxy]ethyl]-2-fluorobenzonitrile
CID 17916292
4-[2,2-Difluoro-2-[(4-propylphenyl)methoxy]ethyl]-2,6-difluorobenzonitrile
CID 17916368
4-[[1,1-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethoxy]methyl]benzonitrile
CID 17916394
4-[[1,1-difluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethoxy]methyl]benzonitrile
CID 17916505
4-[2-[(4-Ethylphenyl)methoxy]-2,2-difluoroethyl]-2-fluorobenzonitrile
CID 17916577

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The IUPAC name of 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile (CID 10852409) is 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile is CS/C=C(/COCc1cccc(C)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
The InChIKey is QPENWNQCBOQVTD-RGEXLXHISA-N. The full InChI is InChI=1S/C19H19NOS/c1-15-4-3-5-17(10-15)12-21-13-19(14-22-2)18-8-6-16(11-20)7-9-18/h3-10,14H,12-13H2,1-2H3/b19-14-.
What are the key properties of 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile?
4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile has a molecular weight of 309.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile is sourced from PubChem (CID 10852409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).