(2S)-2-acetylsulfanyl-3-phenylpropanoic acid

C11H12O3S — CID 10176891

IUPAC(2S)-2-acetylsulfanyl-3-phenylpropanoic acid
SMILESCC(=O)S[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyUOVSNFYJYANSNI-JTQLQIEISA-N
MW224.28 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-acetylsulfanyl-3-phenylpropanoic acid

(2S)-2-acetylsulfanyl-3-phenylpropanoic acid (PubChem CID 10176891) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2S)-2-acetylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetylsulfanyl-3-phenylpropanoic acid
PubChem CID10176891
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(2S)-2-acetylsulfanyl-3-phenylpropanoic acid
SMILESCC(=O)S[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyUOVSNFYJYANSNI-JTQLQIEISA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-acetylsulfanyl-3-phenylpropanoic acid (CID 10176891) is (2S)-2-acetylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-acetylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-acetylsulfanyl-3-phenylpropanoic acid is CC(=O)S[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-acetylsulfanyl-3-phenylpropanoic acid?
The InChIKey is UOVSNFYJYANSNI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-acetylsulfanyl-3-phenylpropanoic acid?
(2S)-2-acetylsulfanyl-3-phenylpropanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 10176891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).