4,6-dimethyl-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 54198
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1c(nc(c(c1C)C#N)S)C
• Canonical SMILES: N#Cc1c(C)cc(nc1S)C
• InChI: InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
• InChIKey: CZRHEROEPICLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 2-Mercapto-4,6-dimethylnicotinonitrile; 5-Cyano-6-mercapto-2,4-lutidine; 4,6-Dimethyl-2-mercaptonicotinonitrile; 3-Cyano-4,6-dimethyl-2-mercaptopyridine; 3-氰基-4,6-二甲基-2-巯基吡啶

Database IDs

• CAS Number: 54585-47-6
• MDL Number: MFCD00051684
• Beilstein Number: 388803
• PubChem SID: 162058961
• PubChem CID: 676510

CALCULATED PROPERTIES

• Acid pKa: 7.2018948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.935906
• LogD (pH = 7.4): 1.5577965
• Log P: 1.9441259
• Molar Refractivity: 47.5787 cm^3
• Polarizability: 17.85038 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 274°C dec.

Safety Information

• Storage Warning: IRRITANT
• RTECS: US4201380
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%