3-methylsulfanylcarboximidoylpyridine hydroiodide

• ChemBase ID: 32165
• Molecular Formular: C7H9IN2S
• Molecular Mass: 280.12923
• Monoisotopic Mass: 279.9531173
• SMILES: c1(cnccc1)C(=N)SC.I
• Canonical SMILES: CSC(=N)c1cccnc1.I
• InChI: InChI=1S/C7H8N2S.HI/c1-10-7(8)6-3-2-4-9-5-6;/h2-5,8H,1H3;1H
• InChIKey: MYFNLHYIXBCSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylsulfanylcarboximidoylpyridine hydroiodide
• IUPAC Traditional name: 3-methylsulfanylcarboximidoylpyridine hydroiodide
• Synonyms: S-Methyl-3-pyridylthioimidate hydroiodide; S-Methyl pyridine-3-carbothioimidate hydriodide; S-甲基 吡啶-3-碳硫亚胺碘化氢盐

Database IDs

• MDL Number: MFCD12026516
• PubChem SID: 160995472
• PubChem CID: 46736574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41610688
• LogD (pH = 7.4): 1.465385
• Log P: 1.5263413
• Molar Refractivity: 54.6941 cm^3
• Polarizability: 16.911966 Å^3
• Polar Surface Area: 36.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°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%