2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone

C11H14O3S — CID 3040869

IUPAC2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C11H14O3S/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,11,13-14H,1-2H3
InChIKeyPREIAPQJTQLVNN-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.68
Rot. Bonds4

About 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone

2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 3040869) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID3040869
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C11H14O3S/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,11,13-14H,1-2H3
InChIKeyPREIAPQJTQLVNN-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone 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 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone (CID 3040869) is 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(C(=O)C(O)O)cc1.
What is the InChIKey of 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is PREIAPQJTQLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,11,13-14H,1-2H3.
What are the key properties of 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone?
2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 3040869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).