2-(4-acetylphenyl)sulfanylpropanoic acid

C11H12O3S — CID 43627889

IUPAC2-(4-acetylphenyl)sulfanylpropanoic acid
SMILESCC(=O)c1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-7(12)9-3-5-10(6-4-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyQTWWZPZCQGFPLU-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-acetylphenyl)sulfanylpropanoic acid

2-(4-acetylphenyl)sulfanylpropanoic acid (PubChem CID 43627889) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(4-acetylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)sulfanylpropanoic acid
PubChem CID43627889
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(4-acetylphenyl)sulfanylpropanoic acid
SMILESCC(=O)c1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-7(12)9-3-5-10(6-4-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyQTWWZPZCQGFPLU-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
(2R)-N-(4-acetylphenyl)-2-(4-bromophenyl)sulfanylpropanamide
CID 2561528
N-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22780471
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-acetylphenyl)sulfanylpropanoic acid (CID 43627889) is 2-(4-acetylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-acetylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-acetylphenyl)sulfanylpropanoic acid is CC(=O)c1ccc(SC(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)sulfanylpropanoic acid?
The InChIKey is QTWWZPZCQGFPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7(12)9-3-5-10(6-4-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of 2-(4-acetylphenyl)sulfanylpropanoic acid?
2-(4-acetylphenyl)sulfanylpropanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 43627889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).