2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone

C9H10O3S — CID 3040866

IUPAC2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C9H10O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,9,11-12H,1H3
InChIKeyRYGIEWYRFFTBDD-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.90
Rot. Bonds3

About 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone

2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 3040866) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone
PubChem CID3040866
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C9H10O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,9,11-12H,1H3
InChIKeyRYGIEWYRFFTBDD-UHFFFAOYSA-N
XLogP0.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone (CID 3040866) is 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)C(O)O)cc1.
What is the InChIKey of 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is RYGIEWYRFFTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,9,11-12H,1H3.
What are the key properties of 2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone?
2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 198.24 g/mol, XLogP of 0.90, 3 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-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 3040866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).