(4,5,6,7-2H4)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 172762
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1cccc2c1nc([nH]2)S
• Canonical SMILES: Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
• InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5,6,7-^2H₄)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: (4,5,6,7-^2H₄)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 1,3-Dihydro-2H-benzimidazole-2-thione-4,5,6,7-d4; o-Phenylenethiourea-d4; Permanax 21-d4; Sandant MB-d4; Benzimidazolin-2-thione-d4; Antioxidant MB-d4; 2-Mercaptobenzimidazole-d4; 2-Mercapto-4,5,6,7-d4-benzimidazole

Database IDs

• CAS Number: 931581-17-8
• PubChem SID: 164228672
• PubChem CID: 45039702

CALCULATED PROPERTIES

• Acid pKa: 8.201472
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0025704
• LogD (pH = 7.4): 1.9754032
• Log P: 2.036961
• Molar Refractivity: 42.4516 cm^3
• Polarizability: 17.761902 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 288-290°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer