1-[(1-amino-2-methylpropan-2-yl)sulfanyl]-4-bromobenzene

• ChemBase ID: 283181
• Molecular Formular: C10H14BrNS
• Molecular Mass: 260.19386
• Monoisotopic Mass: 259.00303245
• SMILES: S(C(CN)(C)C)c1ccc(Br)cc1
• Canonical SMILES: NCC(Sc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H14BrNS/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6H,7,12H2,1-2H3
• InChIKey: SKFOVLBLQPMVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-amino-2-methylpropan-2-yl)sulfanyl]-4-bromobenzene
• IUPAC Traditional name: 1-[(1-amino-2-methylpropan-2-yl)sulfanyl]-4-bromobenzene
• Synonyms: 1-[(1-amino-2-methylpropan-2-yl)sulfanyl]-4-bromobenzene

Database IDs

• MDL Number: MFCD20501954
• PubChem SID: 180668712
• PubChem CID: 54595656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.04199619
• LogD (pH = 7.4): 0.7743776
• Log P: 2.9590495
• Molar Refractivity: 63.5941 cm^3
• Polarizability: 24.959782 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%