2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane

C14H20O2S — CID 143162439

IUPAC2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane
SMILESCC.CC(=O)c1cccc(C(C)(C)C=S)c1O
InChIInChI=1S/C12H14O2S.C2H6/c1-8(13)9-5-4-6-10(11(9)14)12(2,3)7-15;1-2/h4-7,14H,1-3H3;1-2H3
InChIKeyUYRLFFMAMVUORH-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.90
Rot. Bonds3

About 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane

2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane (PubChem CID 143162439) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane.

Molecular Properties

Compound Name2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane
PubChem CID143162439
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane
SMILESCC.CC(=O)c1cccc(C(C)(C)C=S)c1O
InChIInChI=1S/C12H14O2S.C2H6/c1-8(13)9-5-4-6-10(11(9)14)12(2,3)7-15;1-2/h4-7,14H,1-3H3;1-2H3
InChIKeyUYRLFFMAMVUORH-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-hydroxybenzaldehyde
CID 10975813
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
(3-acetyl-2-hydroxyphenyl)azanium
CID 58330574
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
3-(2-acetylphenyl)-3-methylbutan-2-one
CID 90248723
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
CID 14613452
3-[(Z)-4-(2,3-dihydroxyphenyl)-4-methylpent-2-en-2-yl]benzene-1,2-diol
CID 88733136
1-(2-hydroxy-3-nitrosophenyl)ethanone
CID 152988503
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane?
The IUPAC name of 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane (CID 143162439) is 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane.
What is the SMILES notation for 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane?
The canonical SMILES for 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane is CC.CC(=O)c1cccc(C(C)(C)C=S)c1O.
What is the InChIKey of 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane?
The InChIKey is UYRLFFMAMVUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S.C2H6/c1-8(13)9-5-4-6-10(11(9)14)12(2,3)7-15;1-2/h4-7,14H,1-3H3;1-2H3.
What are the key properties of 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane?
2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane has a molecular weight of 252.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-hydroxyphenyl)-2-methylpropanethial;ethane is sourced from PubChem (CID 143162439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).