4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 15051
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C(#N)c1c(c(c(nc1S)C)C)C
• Canonical SMILES: N#Cc1c(S)nc(c(c1C)C)C
• InChI: InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
• InChIKey: PLYXVRVYCQKRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 2-Mercapto-4,5,6-trimethylnicotinonitrile

Database IDs

• CAS Number: 128917-84-0
• MDL Number: MFCD00052657
• PubChem SID: 160978358
• PubChem CID: 684060

CALCULATED PROPERTIES

• Acid pKa: 7.3944025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4522514
• LogD (pH = 7.4): 2.169891
• Log P: 2.4575472
• Molar Refractivity: 52.6199 cm^3
• Polarizability: 19.614548 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%