4-iodobenzene-1-OS-thioperoxol

• ChemBase ID: 180040
• Molecular Formular: C6H5IOS
• Molecular Mass: 252.07277
• Monoisotopic Mass: 251.91058378
• SMILES: SOc1ccc(cc1)I
• Canonical SMILES: SOc1ccc(cc1)I
• InChI: InChI=1S/C6H5IOS/c7-5-1-3-6(8-9)4-2-5/h1-4,9H
• InChIKey: AYMCPYGOGNUULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1-OS-thioperoxol
• IUPAC Traditional name: 4-iodobenzene-OS-thioperoxol
• Synonyms: 4-Iodothiaanisole

Database IDs

• CAS Number: 35371-03-0
• PubChem SID: 164235950
• PubChem CID: 26344060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2632422
• LogD (pH = 7.4): 3.2632422
• Log P: 3.2632422
• Molar Refractivity: 46.7428 cm^3
• Polarizability: 19.278091 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true