2-(4-acetylphenyl)propanethioic S-acid

C11H12O2S — CID 87997644

IUPAC2-(4-acetylphenyl)propanethioic S-acid
SMILESCC(=O)c1ccc(C(C)C(=O)S)cc1
InChIInChI=1S/C11H12O2S/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12/h3-7H,1-2H3,(H,13,14)
InChIKeyKNSVEYNKOCERBX-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-acetylphenyl)propanethioic S-acid

2-(4-acetylphenyl)propanethioic S-acid (PubChem CID 87997644) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(4-acetylphenyl)propanethioic S-acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)propanethioic S-acid
PubChem CID87997644
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-(4-acetylphenyl)propanethioic S-acid
SMILESCC(=O)c1ccc(C(C)C(=O)S)cc1
InChIInChI=1S/C11H12O2S/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12/h3-7H,1-2H3,(H,13,14)
InChIKeyKNSVEYNKOCERBX-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(1-methoxyethyl)phenyl]ethanone
CID 12735290
1-(4-methoxyphenyl)ethanone;2-(4-methoxyphenyl)propanoic acid
CID 157331478
methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate
CID 45102103
2-(4-acetylphenyl)-1-[2,6-di(propan-2-yl)phenyl]propan-1-one
CID 176753499
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
CID 125477987

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)propanethioic S-acid?
The IUPAC name of 2-(4-acetylphenyl)propanethioic S-acid (CID 87997644) is 2-(4-acetylphenyl)propanethioic S-acid.
What is the SMILES notation for 2-(4-acetylphenyl)propanethioic S-acid?
The canonical SMILES for 2-(4-acetylphenyl)propanethioic S-acid is CC(=O)c1ccc(C(C)C(=O)S)cc1.
What is the InChIKey of 2-(4-acetylphenyl)propanethioic S-acid?
The InChIKey is KNSVEYNKOCERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12/h3-7H,1-2H3,(H,13,14).
What are the key properties of 2-(4-acetylphenyl)propanethioic S-acid?
2-(4-acetylphenyl)propanethioic S-acid has a molecular weight of 208.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)propanethioic S-acid is sourced from PubChem (CID 87997644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).