2-(2H17)octyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 175799
• Molecular Formular: C11H19NOS
• Molecular Mass: 213.33966
• Monoisotopic Mass: 213.11873523
• SMILES: n1(CCCCCCCC)c(=O)ccs1
• Canonical SMILES: CCCCCCCCn1sccc1=O
• InChI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
• InChIKey: JPMIIZHYYWMHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₁₇)octyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: 2-(^2H₁₇)octyl-1,2-thiazol-3-one
• Synonyms: 2-Octyl-4-isothiazolin-3-one-d17; 2-Octyl-3(2H)-isothiazolone-d17; Pancil-D17; RH 893-d17; SD 888-d17; Skane 8-d17; Kathon-d17; Octhilinone-d17

Database IDs

• PubChem SID: 164231709
• PubChem CID: 57369367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3331895
• LogD (pH = 7.4): 3.3331895
• Log P: 3.3331895
• Molar Refractivity: 62.7879 cm^3
• Polarizability: 24.296253 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
• Boiling Point: 120°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O239302

Fungicide. Antimicrobial agent.