2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

• ChemBase ID: 157091
• Molecular Formular: C17H27NO3S
• Molecular Mass: 325.46618
• Monoisotopic Mass: 325.17116473
• SMILES: CCC/C(=N\OCC)/C1=C(CC(CC1=O)C1CCCSC1)O
• Canonical SMILES: CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC
• InChI: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3
• InChIKey: GGWHBJGBERXSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
• Synonyms: Cycloxidim; 噻草酮

Database IDs

• CAS Number: 101205-02-1
• MDL Number: MFCD01741622
• Beilstein Number: 8436332
• PubChem SID: 162251228; 24869732
• PubChem CID: 91765

CALCULATED PROPERTIES

• Acid pKa: 4.512215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5919983
• LogD (pH = 7.4): 0.82383674
• Log P: 3.6310034
• Molar Refractivity: 92.441 cm^3
• Polarizability: 35.51799 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 1090
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1090 3/PG 2
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H27NO3S

DETAILS

Sigma Aldrich - 31596

Legal Information
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