2-(methylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 108781
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: CSc1nc2c([nH]1)cccc2
• Canonical SMILES: CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
• InChIKey: OCKJFOHZLXIAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methylsulfanyl)-1H-1,3-benzodiazole
• Synonyms: 2-METHYLMERCAPTOBENZIMIDAZOLE; 2-(Methylmercapto)benzimidazole; 2-(Methylthio)benzimidazole; 2-(Methylthio)-1H-benzo[d]imidazole; 2-(甲基巯基)苯并咪唑; 2-(甲硫基)苯并咪唑; 2-(甲基硫代)苯并咪唑

Database IDs

• CAS Number: 7152-24-1
• EC Number: 230-494-5
• MDL Number: MFCD00005594
• Beilstein Number: 122360
• PubChem SID: 24897001; 162094993
• PubChem CID: 23539

CALCULATED PROPERTIES

• Acid pKa: 10.511233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5473871
• LogD (pH = 7.4): 2.5713573
• Log P: 2.5719712
• Molar Refractivity: 47.2007 cm^3
• Polarizability: 19.590809 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205 °C(lit.); 203-205°C

Safety Information

• RTECS: DD9480000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98+%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

MP Biomedicals - 05208696

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M54600

Packaging
10 g in glass bottle