2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid

C12H13NO2S — CID 105355329

IUPAC2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-8(2)11(12(14)15)16-10-6-4-3-5-9(10)7-13/h3-6,8,11H,1-2H3,(H,14,15)
InChIKeySTSZBFRRLFHOGX-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.76
Rot. Bonds4

About 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid

2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355329) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355329
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-8(2)11(12(14)15)16-10-6-4-3-5-9(10)7-13/h3-6,8,11H,1-2H3,(H,14,15)
InChIKeySTSZBFRRLFHOGX-UHFFFAOYSA-N
XLogP2.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid (CID 105355329) is 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is STSZBFRRLFHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8(2)11(12(14)15)16-10-6-4-3-5-9(10)7-13/h3-6,8,11H,1-2H3,(H,14,15).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).