1-(3-bromothiophen-2-yl)-2-(cyanosulfanyl)ethan-1-one

• ChemBase ID: 44301
• Molecular Formular: C7H4BrNOS2
• Molecular Mass: 262.14676
• Monoisotopic Mass: 260.89176775
• SMILES: c1(c(ccs1)Br)C(=O)CSC#N
• Canonical SMILES: N#CSCC(=O)c1sccc1Br
• InChI: InChI=1S/C7H4BrNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
• InChIKey: ZEGPVRABJZKIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromothiophen-2-yl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromothiophen-2-yl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(3-Bromo-2-thienyl)-2-oxoethyl thiocyanate; 2-(3-Bromothien-2-yl)-2-oxoethyl thiocyanate

Database IDs

• MDL Number: MFCD09027130
• PubChem SID: 162049064
• PubChem CID: 18526227

CALCULATED PROPERTIES

• Acid pKa: 11.865988
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4952843
• LogD (pH = 7.4): 2.4952698
• Log P: 2.4952846
• Molar Refractivity: 54.5602 cm^3
• Polarizability: 20.544067 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%