2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile

C15H13NOS — CID 81282036

IUPAC2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccccc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H13NOS/c1-11-9-13(8-7-12(11)10-16)17-14-5-3-4-6-15(14)18-2/h3-9H,1-2H3
InChIKeyNBMXPXPXIKZWAN-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.38
Rot. Bonds3

About 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile

2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile (PubChem CID 81282036) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
PubChem CID81282036
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccccc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H13NOS/c1-11-9-13(8-7-12(11)10-16)17-14-5-3-4-6-15(14)18-2/h3-9H,1-2H3
InChIKeyNBMXPXPXIKZWAN-UHFFFAOYSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
2-methyl-4-[2-(methylaminomethyl)phenoxy]benzonitrile
CID 106485293
[2-methyl-4-(2-methylsulfanylphenoxy)phenyl]methanamine
CID 63647338
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
4,6-dimethyl-2-(2-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63649827
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
3-(2-methylsulfanylphenoxy)pyridazine-4-carbonitrile
CID 80510912
2-methyl-4-quinolin-5-yloxybenzonitrile
CID 103044749
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-methylbenzonitrile
CID 103174716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile?
The IUPAC name of 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile (CID 81282036) is 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile is CSc1ccccc1Oc1ccc(C#N)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile?
The InChIKey is NBMXPXPXIKZWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-9-13(8-7-12(11)10-16)17-14-5-3-4-6-15(14)18-2/h3-9H,1-2H3.
What are the key properties of 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile?
2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile has a molecular weight of 255.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile is sourced from PubChem (CID 81282036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).