3-(2-methylsulfanylphenoxy)benzonitrile

C14H11NOS — CID 102818123

IUPAC3-(2-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccccc1Oc1cccc(C#N)c1
InChIInChI=1S/C14H11NOS/c1-17-14-8-3-2-7-13(14)16-12-6-4-5-11(9-12)10-15/h2-9H,1H3
InChIKeyJBLUXSDPAKYRJN-UHFFFAOYSA-N
MW241.31 g/mol
LogP4.07
Rot. Bonds3

About 3-(2-methylsulfanylphenoxy)benzonitrile

3-(2-methylsulfanylphenoxy)benzonitrile (PubChem CID 102818123) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylphenoxy)benzonitrile
PubChem CID102818123
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name3-(2-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccccc1Oc1cccc(C#N)c1
InChIInChI=1S/C14H11NOS/c1-17-14-8-3-2-7-13(14)16-12-6-4-5-11(9-12)10-15/h2-9H,1H3
InChIKeyJBLUXSDPAKYRJN-UHFFFAOYSA-N
XLogP4.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
CID 81282036
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3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
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N-[2-(3-cyanophenoxy)phenyl]formamide
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3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
CID 103959200
3-(2-formylphenoxy)benzonitrile
CID 28603906
3-(2-nitrophenoxy)benzonitrile
CID 9194888
2-(3-cyanophenoxy)benzenecarbothioic S-acid
CID 175378673
3-(2-methanimidoylphenoxy)benzonitrile
CID 145120162
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
4,6-dimethyl-2-(2-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63649827

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenoxy)benzonitrile?
The IUPAC name of 3-(2-methylsulfanylphenoxy)benzonitrile (CID 102818123) is 3-(2-methylsulfanylphenoxy)benzonitrile.
What is the SMILES notation for 3-(2-methylsulfanylphenoxy)benzonitrile?
The canonical SMILES for 3-(2-methylsulfanylphenoxy)benzonitrile is CSc1ccccc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-(2-methylsulfanylphenoxy)benzonitrile?
The InChIKey is JBLUXSDPAKYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-17-14-8-3-2-7-13(14)16-12-6-4-5-11(9-12)10-15/h2-9H,1H3.
What are the key properties of 3-(2-methylsulfanylphenoxy)benzonitrile?
3-(2-methylsulfanylphenoxy)benzonitrile has a molecular weight of 241.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenoxy)benzonitrile is sourced from PubChem (CID 102818123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).