2-(methylsulfanyl)pyridine

• ChemBase ID: 157800
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: CSc1ccccn1
• Canonical SMILES: CSc1ccccn1
• InChI: InChI=1S/C6H7NS/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
• InChIKey: VLQBSKLZRSUMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 2-methylthiopyridine
• Synonyms: Methyl 2-pyridyl sulfide; 2-(Methylthio)pyridine; 2-Methylthiopyridine; 甲基 2-吡啶基硫醚; 2-(甲硫基)吡啶

Database IDs

• CAS Number: 18438-38-5
• MDL Number: MFCD01691593
• Beilstein Number: 108190
• PubChem SID: 24846094; 162251937
• PubChem CID: 29076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9741559
• LogD (pH = 7.4): 1.9781963
• Log P: 1.978248
• Molar Refractivity: 36.9735 cm^3
• Polarizability: 14.335654 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.12 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.570

Safety Information

• RTECS: UT6207000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C6H7NS