4-bromo-2-(methylsulfanyl)-1,3-thiazole

• ChemBase ID: 64152
• Molecular Formular: C4H4BrNS2
• Molecular Mass: 210.11526
• Monoisotopic Mass: 208.89685313
• SMILES: n1c(scc1Br)SC
• Canonical SMILES: CSc1nc(cs1)Br
• InChI: InChI=1S/C4H4BrNS2/c1-7-4-6-3(5)2-8-4/h2H,1H3
• InChIKey: YGCKEBOZMZSIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(methylsulfanyl)-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-(methylsulfanyl)-1,3-thiazole
• Synonyms: 4-Bromo-2-(methylsulphanyl)-1,3-thiazole; 4-Bromo-2-(methylthio)-1,3-thiazole; 4-Bromo-2-(thiomethyl)thiazole

Database IDs

• CAS Number: 204513-62-2
• MDL Number: MFCD07787376
• PubChem SID: 162029891
• PubChem CID: 16427094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9187799
• LogD (pH = 7.4): 2.9187803
• Log P: 2.9187803
• Molar Refractivity: 41.9636 cm^3
• Polarizability: 16.06568 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%