3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

• ChemBase ID: 2832
• Molecular Formular: C10H11NO3S3
• Molecular Mass: 289.39424
• Monoisotopic Mass: 288.99010622
• SMILES: c1cc2nc(sc2cc1)SCCCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
• InChIKey: XBNHRNFODJOFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
• Synonyms: 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

Database IDs

• PubChem SID: 160966280; 46506556
• PubChem CID: 162569

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.2753093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026022715
• LogD (pH = 7.4): 0.026012722
• Log P: 0.29916513
• Molar Refractivity: 68.9618 cm^3
• Polarizability: 28.868006 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.19
• LOG S: -3.46
• Solubility (Water): 1.01e-01 g/l

DETAILS

DrugBank - DB03132

Drug information: experimental