(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid

• ChemBase ID: 2299
• Molecular Formular: C9H9IO2S
• Molecular Mass: 308.13603
• Monoisotopic Mass: 307.93679853
• SMILES: Ic1ccc(cc1)C[C@H](S)C(=O)O
• Canonical SMILES: S[C@H](C(=O)O)Cc1ccc(cc1)I
• InChI: InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
• InChIKey: MXQYDIIKDPMYMF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
• IUPAC Traditional name: (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
• Synonyms: PD150606

Database IDs

• PubChem SID: 160965751; 46508266
• PubChem CID: 444306

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3196144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9930082
• LogD (pH = 7.4): -0.26659408
• Log P: 3.1572547
• Molar Refractivity: 62.9483 cm^3
• Polarizability: 24.632353 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -3.84
• Solubility (Water): 4.48e-02 g/l

DETAILS

DrugBank - DB02570

Drug information: experimental