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

• ChemBase ID: 267253
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(=O)sc2c([nH]1)CCC(C2)CCC
• Canonical SMILES: CCCC1CCc2c(C1)sc(=O)[nH]2
• InChI: InChI=1S/C10H15NOS/c1-2-3-7-4-5-8-9(6-7)13-10(12)11-8/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: XWYBQVCMRZXNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12806028
• PubChem SID: 164323163
• PubChem CID: 47002971

CALCULATED PROPERTIES

• Acid pKa: 11.003898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6043339
• LogD (pH = 7.4): 2.6042392
• Log P: 2.604335
• Molar Refractivity: 57.4727 cm^3
• Polarizability: 21.759935 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%