2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid

C12H16O2S — CID 174655569

IUPAC2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H16O2S/c1-4-12(15,11(13)14)10-6-8(2)5-9(3)7-10/h5-7,15H,4H2,1-3H3,(H,13,14)
InChIKeySNYZKYDKVYVIOY-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.92
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid

2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid (PubChem CID 174655569) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid
PubChem CID174655569
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H16O2S/c1-4-12(15,11(13)14)10-6-8(2)5-9(3)7-10/h5-7,15H,4H2,1-3H3,(H,13,14)
InChIKeySNYZKYDKVYVIOY-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic 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-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid (CID 174655569) is 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid is CCC(S)(C(=O)O)c1cc(C)cc(C)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid?
The InChIKey is SNYZKYDKVYVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-12(15,11(13)14)10-6-8(2)5-9(3)7-10/h5-7,15H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid?
2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid has a molecular weight of 224.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid is sourced from PubChem (CID 174655569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).