2-[1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 157982
• Molecular Formular: C17H29NO3S
• Molecular Mass: 327.48206
• Monoisotopic Mass: 327.18681479
• SMILES: CCC/C(=N\OCC)/C1=C(CC(CC1=O)CC(C)SCC)O
• Canonical SMILES: CCSC(CC1CC(=C(C(=O)C1)/C(=N/OCC)/CCC)O)C
• InChI: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3
• InChIKey: CSPPKDPQLUUTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-[1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
• Synonyms: Sethoxydim; 稀禾定

Database IDs

• CAS Number: 74051-80-2
• EC Number: 277-682-3
• MDL Number: MFCD03792698
• Beilstein Number: 8222943
• PubChem SID: 24899131; 162252118; 24862868
• PubChem CID: 52923

CALCULATED PROPERTIES

• Acid pKa: 4.5985794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.005655
• LogD (pH = 7.4): 1.2309028
• Log P: 3.9645998
• Molar Refractivity: 94.3166 cm^3
• Polarizability: 36.244366 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GW7191000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Acaca(60581)

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C17H29NO3S

DETAILS

Sigma Aldrich - 36795

Legal Information
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