(2-iodophenyl)methanethiol

• ChemBase ID: 3288
• Molecular Formular: C7H7IS
• Molecular Mass: 250.09995
• Monoisotopic Mass: 249.93131922
• SMILES: SCc1ccccc1I
• Canonical SMILES: SCc1ccccc1I
• InChI: InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: KVYARXTXGITUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodophenyl)methanethiol
• IUPAC Traditional name: C7H7IS
• Synonyms: 2-Iodobenzylthio Group

Database IDs

• PubChem SID: 46505153; 160966730
• PubChem CID: 444808

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9214525
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3861947
• LogD (pH = 7.4): 3.3849988
• Log P: 3.38621
• Molar Refractivity: 52.265 cm^3
• Polarizability: 20.300547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -3.95
• Solubility (Water): 2.80e-02 g/l

DETAILS

DrugBank - DB03630

Drug information: experimental