1-bromo-4-(propane-2-sulfinyl)benzene

• ChemBase ID: 292152
• Molecular Formular: C9H11BrOS
• Molecular Mass: 247.15204
• Monoisotopic Mass: 245.97139797
• SMILES: O=S(c1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(S(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H11BrOS/c1-7(2)12(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3
• InChIKey: KNOPNGNHCUFBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(propane-2-sulfinyl)benzene
• IUPAC Traditional name: 1-bromo-4-(propane-2-sulfinyl)benzene
• Synonyms: 1-Bromo-4-(isopropylsulfinyl)benzene

Database IDs

• CAS Number: 363136-59-8
• MDL Number: MFCD20529459
• PubChem SID: 180677683
• PubChem CID: 70699607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5531745
• LogD (pH = 7.4): 2.5531745
• Log P: 2.5531745
• Molar Refractivity: 57.1542 cm^3
• Polarizability: 22.21316 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%