2-(cyanosulfanyl)-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 44293
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: C(#N)SCC(=O)c1ccc(cc1)C
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
• InChIKey: DNOVVJFVCQZBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(4-methylphenyl)ethanone
• Synonyms: 2-(4-Methylphenyl)-2-oxoethyl thiocyanate; 4-(Thiocyanatoacetyl)toluene; 4-Methylphenacyl thiocyanate

Database IDs

• CAS Number: 6097-27-4
• MDL Number: MFCD00278207
• PubChem SID: 162049056
• PubChem CID: 2806530

CALCULATED PROPERTIES

• Acid pKa: 13.556522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.327072
• LogD (pH = 7.4): 2.3270717
• Log P: 2.327072
• Molar Refractivity: 55.0887 cm^3
• Polarizability: 20.614523 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

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

Product Information

• Purity: >95%; >97%