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

• ChemBase ID: 44300
• Molecular Formular: C7H4ClNOS2
• Molecular Mass: 217.69576
• Monoisotopic Mass: 216.94228343
• SMILES: c1(c(ccs1)Cl)C(=O)CSC#N
• Canonical SMILES: N#CSCC(=O)c1sccc1Cl
• InChI: InChI=1S/C7H4ClNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
• InChIKey: NWWCEVLYKLMRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorothiophen-2-yl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chlorothiophen-2-yl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(3-Chloro-2-thienyl)-2-oxoethyl thiocyanate; 2-(3-Chlorothien-2-yl)-2-oxoethyl thiocyanate

Database IDs

• MDL Number: MFCD09027129
• PubChem SID: 162049063
• PubChem CID: 18526226

CALCULATED PROPERTIES

• Acid pKa: 11.833744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3305764
• LogD (pH = 7.4): 2.3305607
• Log P: 2.3305767
• Molar Refractivity: 51.7422 cm^3
• Polarizability: 19.529545 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

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

Product Information

• Purity: >95%