1-methyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 61369
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(nc2c(n1C)cccc2)S
• Canonical SMILES: Cn1c(S)nc2c1cccc2
• InChI: InChI=1S/C8H8N2S/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
• InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Methyl-1H-benzimidazole-2-thiol; 1-Methyl-1H-benzimidazole-2-thiol; 1-甲基-1H-苯并咪唑-2-硫醇

Database IDs

• CAS Number: 2360-22-7
• MDL Number: MFCD01788333
• PubChem SID: 24880657; 162027110
• PubChem CID: 1522244

CALCULATED PROPERTIES

• Acid pKa: 8.257764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2348716
• LogD (pH = 7.4): 2.2061303
• Log P: 2.2606373
• Molar Refractivity: 47.3483 cm^3
• Polarizability: 19.504005 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

Sigma Aldrich - 572748

Packaging
1, 5 g in glass bottle