2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid

C11H11NO2S — CID 91881726

IUPAC2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
SMILESCSc1ccc(CC#N)c(CC(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-15-10-3-2-8(4-5-12)9(6-10)7-11(13)14/h2-3,6H,4,7H2,1H3,(H,13,14)
InChIKeyFDKHDTKMYPHHBC-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.10
Rot. Bonds4

About 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid

2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid (PubChem CID 91881726) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
PubChem CID91881726
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
SMILESCSc1ccc(CC#N)c(CC(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-15-10-3-2-8(4-5-12)9(6-10)7-11(13)14/h2-3,6H,4,7H2,1H3,(H,13,14)
InChIKeyFDKHDTKMYPHHBC-UHFFFAOYSA-N
XLogP2.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid (CID 91881726) is 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid is CSc1ccc(CC#N)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid?
The InChIKey is FDKHDTKMYPHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-15-10-3-2-8(4-5-12)9(6-10)7-11(13)14/h2-3,6H,4,7H2,1H3,(H,13,14).
What are the key properties of 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid?
2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid has a molecular weight of 221.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid is sourced from PubChem (CID 91881726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).