2-[(1,3-benzothiazol-2-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 113749
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: n1c(sc2c1cccc2)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO2S2/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)
• InChIKey: AVOKVWUHYIHZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1,3-benzothiazol-2-ylmethyl)sulfanyl]acetic acid
• Synonyms: [(1,3-benzothiazol-2-ylmethyl)thio]acetic acid

Database IDs

• CAS Number: 99184-85-7
• MDL Number: MFCD00453247
• PubChem SID: 162098968
• PubChem CID: 658529

CALCULATED PROPERTIES

• Acid pKa: 4.3499618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8352107
• LogD (pH = 7.4): -0.91202515
• Log P: 2.0167606
• Molar Refractivity: 60.2818 cm^3
• Polarizability: 24.728804 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.924
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%; 95+%