2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile

C16H15NO2S — CID 107680457

IUPAC2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
SMILESCCSc1cccc(Oc2cc(C)cc(O)c2)c1C#N
InChIInChI=1S/C16H15NO2S/c1-3-20-16-6-4-5-15(14(16)10-17)19-13-8-11(2)7-12(18)9-13/h4-9,18H,3H2,1-2H3
InChIKeyLFMCINNFTCOCOA-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.48
Rot. Bonds4

About 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile

2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile (PubChem CID 107680457) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
PubChem CID107680457
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
SMILESCCSc1cccc(Oc2cc(C)cc(O)c2)c1C#N
InChIInChI=1S/C16H15NO2S/c1-3-20-16-6-4-5-15(14(16)10-17)19-13-8-11(2)7-12(18)9-13/h4-9,18H,3H2,1-2H3
InChIKeyLFMCINNFTCOCOA-UHFFFAOYSA-N
XLogP4.48
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107708779
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712395
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
CID 101332169
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
2,6-diphenoxybenzonitrile
CID 71353957

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile (CID 107680457) is 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile is CCSc1cccc(Oc2cc(C)cc(O)c2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile?
The InChIKey is LFMCINNFTCOCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-3-20-16-6-4-5-15(14(16)10-17)19-13-8-11(2)7-12(18)9-13/h4-9,18H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile?
2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile is sourced from PubChem (CID 107680457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).