4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid

C16H13NO3S — CID 107672549

IUPAC4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
SMILESCSc1cccc(Oc2ccc(C(=O)O)c(C)c2)c1C#N
InChIInChI=1S/C16H13NO3S/c1-10-8-11(6-7-12(10)16(18)19)20-14-4-3-5-15(21-2)13(14)9-17/h3-8H,1-2H3,(H,18,19)
InChIKeyRYQFZPAIJBUXIX-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.08
Rot. Bonds4

About 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid

4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid (PubChem CID 107672549) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
PubChem CID107672549
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
SMILESCSc1cccc(Oc2ccc(C(=O)O)c(C)c2)c1C#N
InChIInChI=1S/C16H13NO3S/c1-10-8-11(6-7-12(10)16(18)19)20-14-4-3-5-15(21-2)13(14)9-17/h3-8H,1-2H3,(H,18,19)
InChIKeyRYQFZPAIJBUXIX-UHFFFAOYSA-N
XLogP4.08
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
CID 63649360
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
CID 81282036
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
N'-hydroxy-2-methyl-4-(2-methylsulfanylphenoxy)benzenecarboximidamide
CID 81277531

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid (CID 107672549) is 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid is CSc1cccc(Oc2ccc(C(=O)O)c(C)c2)c1C#N.
What is the InChIKey of 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid?
The InChIKey is RYQFZPAIJBUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-8-11(6-7-12(10)16(18)19)20-14-4-3-5-15(21-2)13(14)9-17/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid?
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid is sourced from PubChem (CID 107672549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).