2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile

C15H13NO2S — CID 107680765

IUPAC2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(C)cc(O)c2)c1C#N
InChIInChI=1S/C15H13NO2S/c1-10-6-11(17)8-12(7-10)18-14-4-3-5-15(19-2)13(14)9-16/h3-8,17H,1-2H3
InChIKeyXDRBWDOKBZFAJL-UHFFFAOYSA-N
MW271.34 g/mol
LogP4.09
Rot. Bonds3

About 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile

2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile (PubChem CID 107680765) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
PubChem CID107680765
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(C)cc(O)c2)c1C#N
InChIInChI=1S/C15H13NO2S/c1-10-6-11(17)8-12(7-10)18-14-4-3-5-15(19-2)13(14)9-16/h3-8,17H,1-2H3
InChIKeyXDRBWDOKBZFAJL-UHFFFAOYSA-N
XLogP4.09
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
CID 107680457
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
CID 114672362
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
CID 101332169
2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107708779
2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
CID 81282036

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile (CID 107680765) is 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile is CSc1cccc(Oc2cc(C)cc(O)c2)c1C#N.
What is the InChIKey of 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile?
The InChIKey is XDRBWDOKBZFAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-10-6-11(17)8-12(7-10)18-14-4-3-5-15(19-2)13(14)9-16/h3-8,17H,1-2H3.
What are the key properties of 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile?
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile has a molecular weight of 271.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 107680765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).