2-methylsulfanylcarboximidoylpyridine hydroiodide

• ChemBase ID: 32164
• Molecular Formular: C7H9IN2S
• Molecular Mass: 280.12923
• Monoisotopic Mass: 279.9531173
• SMILES: c1(ccccn1)C(=N)SC.I
• Canonical SMILES: CSC(=N)c1ccccn1.I
• InChI: InChI=1S/C7H8N2S.HI/c1-10-7(8)6-4-2-3-5-9-6;/h2-5,8H,1H3;1H
• InChIKey: KCGFEYITFAJQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylsulfanylcarboximidoylpyridine hydroiodide
• IUPAC Traditional name: 2-methylsulfanylcarboximidoylpyridine hydroiodide
• Synonyms: S-Methyl-2-pyridylthioimidate hydroiodide; S-Methyl pyridine-2-carbothioimidate hydriodide; S-甲基 吡啶-2-碳硫亚胺碘化氢盐

Database IDs

• CAS Number: 96898-29-2
• MDL Number: MFCD12026515
• PubChem SID: 160995471
• PubChem CID: 46736572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.205239
• LogD (pH = 7.4): 1.7001102
• Log P: 1.7121917
• Molar Refractivity: 54.3221 cm^3
• Polarizability: 16.918552 Å^3
• Polar Surface Area: 36.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135°C

Safety Information

• Storage Warning: CORROSIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%