2-cyano-2-methyl-3-methylsulfanylpropanoic acid

C6H9NO2S — CID 86662610

IUPAC2-cyano-2-methyl-3-methylsulfanylpropanoic acid
SMILESCSCC(C)(C#N)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-6(3-7,4-10-2)5(8)9/h4H2,1-2H3,(H,8,9)
InChIKeyPCBQMMYWRJZQGN-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.96
Rot. Bonds3

About 2-cyano-2-methyl-3-methylsulfanylpropanoic acid

2-cyano-2-methyl-3-methylsulfanylpropanoic acid (PubChem CID 86662610) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-cyano-2-methyl-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyano-2-methyl-3-methylsulfanylpropanoic acid
PubChem CID86662610
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-cyano-2-methyl-3-methylsulfanylpropanoic acid
SMILESCSCC(C)(C#N)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-6(3-7,4-10-2)5(8)9/h4H2,1-2H3,(H,8,9)
InChIKeyPCBQMMYWRJZQGN-UHFFFAOYSA-N
XLogP0.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyano-2-methyl-3-methylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-cyano-2-methyl-3-methylsulfanylpropanoic acid (CID 86662610) is 2-cyano-2-methyl-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyano-2-methyl-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-cyano-2-methyl-3-methylsulfanylpropanoic acid is CSCC(C)(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-methyl-3-methylsulfanylpropanoic acid?
The InChIKey is PCBQMMYWRJZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-6(3-7,4-10-2)5(8)9/h4H2,1-2H3,(H,8,9).
What are the key properties of 2-cyano-2-methyl-3-methylsulfanylpropanoic acid?
2-cyano-2-methyl-3-methylsulfanylpropanoic acid has a molecular weight of 159.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 86662610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).