2-Acetylthio-3-phenylpropanoic acid

HCID 10751616

Notes Reactions

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Basic information

Standard SMILES: CC(=O)SC(Cc1ccccc1)C(=O)O
InChIKey: UOVSNFYJYANSNI-UHFFFAOYSA-N
Molecular formula: C11H12O3S
Average molar mass: 224.28 g/mol

Overview

structure in first source

Names & identifiers

Preferred name: 2-Acetylthio-3-phenylpropanoic acid
IUPAC: 2-acetylsulfanyl-3-phenylpropanoic acid

Names & synonyms

2-acetylthio-3-phenylpropanoic acid2-ATPP cpdRefChem:9094842(R)-Acetylthio-benzenepropanoic acidSCHEMBL839468UOVSNFYJYANSNI-UHFFFAOYSA-N2-acetylthio-3-phenylpropionic acid

Database identifiers

PubChem CID: 10751616

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 79.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 234

Related reactions

5 records

New reaction record

HRID 210077As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 672046As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 678259As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 819528As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 2141235As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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