3,4,5-tribromobenzene-1-thiol

• ChemBase ID: 244114
• Molecular Formular: C6H3Br3S
• Molecular Mass: 346.86502
• Monoisotopic Mass: 343.7505571
• SMILES: c1(c(cc(cc1Br)S)Br)Br
• Canonical SMILES: Sc1cc(Br)c(c(c1)Br)Br
• InChI: InChI=1S/C6H3Br3S/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
• InChIKey: VNMTYQDWZUNHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tribromobenzene-1-thiol
• IUPAC Traditional name: 3,4,5-tribromobenzenethiol
• Synonyms: 3,4,5-tribromobenzene-1-thiol; 3,4,5-tribromobenzenethiol

Database IDs

• CAS Number: 443683-20-3
• MDL Number: MFCD12755874
• PubChem SID: 164300024
• PubChem CID: 59243873

CALCULATED PROPERTIES

• Acid pKa: 4.7784543
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.6538982
• LogD (pH = 7.4): 2.9722862
• Log P: 4.3727107
• Molar Refractivity: 56.9362 cm^3
• Polarizability: 22.359245 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.93

Product Information

• Purity: 95%; 98%