2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one

C21H26O3S — CID 144925665

IUPAC2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(S)cc1.CC(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C11H14OS.C10H12O2/c1-11(2,3)10(12)8-4-6-9(13)7-5-8;1-10(2,12)9(11)8-6-4-3-5-7-8/h4-7,13H,1-3H3;3-7,12H,1-2H3
InChIKeyLMHRHVXVGGXYTR-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.84
Rot. Bonds3

About 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one

2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one (PubChem CID 144925665) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
PubChem CID144925665
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(S)cc1.CC(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C11H14OS.C10H12O2/c1-11(2,3)10(12)8-4-6-9(13)7-5-8;1-10(2,12)9(11)8-6-4-3-5-7-8/h4-7,13H,1-3H3;3-7,12H,1-2H3
InChIKeyLMHRHVXVGGXYTR-UHFFFAOYSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxycyclohexyl phenyl ketone
CID 70355
Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
CID 22019754
2-Hydroxy-2-methyl-1-phenylpropan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 170842258
2-Hydroxy-2,3,3-trimethyl-1-phenyl-1-butanone
CID 14894537
2-Ethyl-2-hydroxyhexanophenone
CID 3018279
1-[4-[4-(4-Fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one
CID 170982828
2-Hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one
CID 102088461
(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one
CID 134968471
t-Butyl(dihydroxy)acetophenone
CID 177896116
2-Hydroxy-2-methyl-6,6-diphenylcyclohex-4-ene-1,3-dione
CID 10424428
2-Ethyl-2-hydroxy-1-phenylbutan-1-one
CID 344690
1-([1,1'-Biphenyl]-4-yl)-2-hydroxy-2-methylpropan-1-one
CID 344823

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one (CID 144925665) is 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one is CC(C)(C)C(=O)c1ccc(S)cc1.CC(C)(O)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one?
The InChIKey is LMHRHVXVGGXYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS.C10H12O2/c1-11(2,3)10(12)8-4-6-9(13)7-5-8;1-10(2,12)9(11)8-6-4-3-5-7-8/h4-7,13H,1-3H3;3-7,12H,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one?
2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one has a molecular weight of 358.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-sulfanylphenyl)propan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 144925665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).