6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene

• ChemBase ID: 158454
• Molecular Formular: C12H16OS2
• Molecular Mass: 240.38484
• Monoisotopic Mass: 240.06425713
• SMILES: c1cc2cc(c1)CSCCOCCSC2
• Canonical SMILES: C1COCCSCc2cc(CS1)ccc2
• InChI: InChI=1S/C12H16OS2/c1-2-11-8-12(3-1)10-15-7-5-13-4-6-14-9-11/h1-3,8H,4-7,9-10H2
• InChIKey: FFJVWROXKBHBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• IUPAC Traditional name: 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• Synonyms: MAO; 6-Oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11-13-triene; Silver ionophore II; 6-氧杂-3,9-二硫杂二环[9.3.1]十五基-1(15),11-13-三烯; 银离子载体 II

Database IDs

• CAS Number: 130184-19-9
• MDL Number: MFCD00214192
• Beilstein Number: 4182633
• PubChem SID: 162252590; 24888316
• PubChem CID: 4582460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9774323
• LogD (pH = 7.4): 2.9774323
• Log P: 2.9774323
• Molar Refractivity: 70.5299 cm^3
• Polarizability: 27.468914 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C

Safety Information

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

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C12H16OS2

DETAILS

Sigma Aldrich - 85208

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Silver ionophore used in solid PVC membrane electrode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH