Sodium 2-mercaptobenzothiazoleProduct ingredient for 2-mercaptobenzothiazole
- Name
- Sodium 2-mercaptobenzothiazole
- Drug Entry
- 2-mercaptobenzothiazole
- Accession Number
- DBSALT002839
- Structure
Structure for Sodium 2-mercaptobenzothiazole (DBSALT002839)
- Synonyms
- Sodium MBT
- UNII
- 2K7B30DX7O
- CAS Number
- 2492-26-4
- Weight
- Average: 190.23
Monoisotopic: 189.97556221 - Chemical Formula
- C7H5NNaS2
- InChI Key
- VLDHWMAJBNWALQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1
- IUPAC Name
- sodium 2,3-dihydro-1,3-benzothiazole-2-thione
- SMILES
- [Na+].S=C1NC2=C(S1)C=CC=C2
- External Links
- ChemSpider
- 10710049
- Predicted Properties
Property Value Source Water Solubility 0.118 mg/mL ALOGPS logP 2.26 ALOGPS logP 2.88 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.03 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.7 m3·mol-1 Chemaxon Polarizability 16.89 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon