2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one

• ChemBase ID: 267244
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: c1(=O)[nH]c2c(s1)CCCC2
• Canonical SMILES: O=c1sc2c([nH]1)CCCC2
• InChI: InChI=1S/C7H9NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H2,(H,8,9)
• InChIKey: KCDMCROFMWMVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
• Synonyms: 2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one

Database IDs

• MDL Number: MFCD11632173
• PubChem SID: 164323154
• PubChem CID: 21793265

CALCULATED PROPERTIES

• Acid pKa: 11.004615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4281775
• LogD (pH = 7.4): 1.4280831
• Log P: 1.4281787
• Molar Refractivity: 43.7221 cm^3
• Polarizability: 16.242113 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%