6-methylpyridine-2-thiol

• ChemBase ID: 142340
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: Cc1cccc(n1)S
• Canonical SMILES: Cc1cccc(n1)S
• InChI: InChI=1S/C6H7NS/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)
• InChIKey: IGZZHADAOWGUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2-thiol
• IUPAC Traditional name: 6-methylpyridine-2-thiol
• Synonyms: 2-Mercapto-6-methylpyridine; 6-Methyl-2-pyridinethiol; 2-Mercapto-6-methylpyridine; 6-甲基-2-吡啶硫醇; 2-巯基-6-甲基吡啶

Database IDs

• CAS Number: 18368-57-5
• MDL Number: MFCD06411332
• PubChem SID: 162236570; 24883170
• PubChem CID: 5323764

CALCULATED PROPERTIES

• Acid pKa: 7.876632
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5728472
• LogD (pH = 7.4): 1.4549448
• Log P: 1.5746083
• Molar Refractivity: 36.8159 cm^3
• Polarizability: 14.255084 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7NS

DETAILS

Sigma Aldrich - 642096

Packaging
1, 5 g in glass bottle