4-ethyl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane-1-thione

• ChemBase ID: 153580
• Molecular Formular: C6H11O3PS
• Molecular Mass: 194.188501
• Monoisotopic Mass: 194.01665184
• SMILES: CC[C@@]12COP(=S)(OC1)OC2
• Canonical SMILES: CC[C@]12COP(=S)(OC1)OC2
• InChI: InChI=1S/C6H11O3PS/c1-2-6-3-7-10(11,8-4-6)9-5-6/h2-5H2,1H3/t6-,10?
• InChIKey: GHLWKNFZHQLFJX-LLUDIWDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octane-1-thione
• IUPAC Traditional name: 4-ethyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octane-1-thione
• Synonyms: 2,2-Bis(hydroxymethyl)butanol O,O′,O″-phosphorothioate; Etbicythionat

Database IDs

• CAS Number: 224790-71-0
• MDL Number: MFCD00236474
• PubChem SID: 162247719
• PubChem CID: 13635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5461324
• LogD (pH = 7.4): 1.5461324
• Log P: 1.5461324
• Molar Refractivity: 45.8598 cm^3
• Polarizability: 19.132195 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (NMR)
• Empirical Formula (Hill Notation): C6H11O3PS

DETAILS

Sigma Aldrich - E5402

Biochem/physiol Actions
A potent non-competitive GABA antagonist in mammals; causes epileptiform seizures.