5-chloro-2-octyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 164412
• Molecular Formular: C11H18ClNOS
• Molecular Mass: 247.78472
• Monoisotopic Mass: 247.07976288
• SMILES: n1(CCCCCCCC)c(=O)cc(s1)Cl
• Canonical SMILES: CCCCCCCCn1sc(cc1=O)Cl
• InChI: InChI=1S/C11H18ClNOS/c1-2-3-4-5-6-7-8-13-11(14)9-10(12)15-13/h9H,2-8H2,1H3
• InChIKey: PTMXFIUOGSODQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-octyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: 5-chloro-2-octyl-1,2-thiazol-3-one
• Synonyms: 5-Chloro-2-octyl-3(2H)-isothiazolone; 5-Chloro-N-n-octylisothiazolin-3-one; 5-Chloro-2-n-octyl-4-isothiazolin-3-one

Database IDs

• CAS Number: 26530-24-5
• PubChem SID: 162258547
• PubChem CID: 9899670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.453486
• LogD (pH = 7.4): 4.453486
• Log P: 4.453486
• Molar Refractivity: 76.7969 cm^3
• Polarizability: 26.15391 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol,
• Apperance: Light Yellow Oil