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

• ChemBase ID: 267248
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(=O)sc2c([nH]1)CCC(C2)CC
• Canonical SMILES: CCC1CCc2c(C1)sc(=O)[nH]2
• InChI: InChI=1S/C9H13NOS/c1-2-6-3-4-7-8(5-6)12-9(11)10-7/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: BJXBACZSPFNJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11632145
• PubChem SID: 164323158
• PubChem CID: 43286739

CALCULATED PROPERTIES

• Acid pKa: 11.003899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1597652
• LogD (pH = 7.4): 2.1596706
• Log P: 2.1597664
• Molar Refractivity: 52.8717 cm^3
• Polarizability: 19.9194 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%