1-iodo-2-(methylsulfanyl)benzene

• ChemBase ID: 8856
• Molecular Formular: C7H7IS
• Molecular Mass: 250.09995
• Monoisotopic Mass: 249.93131922
• SMILES: c1c(c(ccc1)SC)I
• Canonical SMILES: CSc1ccccc1I
• InChI: InChI=1S/C7H7IS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: YENHZHSFWAPGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-iodo-2-(methylsulfanyl)benzene
• Synonyms: 2-Iodothioanisole; 1-iodo-2-(methylthio)benzene; 2-Iodophenyl methyl sulfide; 2-(Methylthio)iodobenzene; 2-Iodothioanisole; 2-碘硫代苯甲醚

Database IDs

• CAS Number: 33775-94-9
• EC Number: 000-000-0
• MDL Number: MFCD00051611
• Beilstein Number: 2516385
• PubChem SID: 160972163
• PubChem CID: 2801416

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5304074
• LogD (pH = 7.4): 3.5304074
• Log P: 3.5304074
• Molar Refractivity: 52.1794 cm^3
• Polarizability: 20.296198 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-131°C/3mm; 129-131°C/3mm
• Refractive Index: 1.6820

Safety Information

• Storage Warning: Light Sensitive; LIGHT SENSITIVE, STENCH
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 98%