2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile

• ChemBase ID: 92952
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: N#Cc1c2c(cs1)OCCO2
• Canonical SMILES: N#Cc1scc2c1OCCO2
• InChI: InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
• InChIKey: HSQAPDOVCIFQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
• IUPAC Traditional name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
• Synonyms: 2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile 95%; 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile

Database IDs

• CAS Number: 859851-02-8
• MDL Number: MFCD08060540
• PubChem SID: 162079650
• PubChem CID: 7537659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.255356
• LogD (pH = 7.4): 1.255356
• Log P: 1.255356
• Molar Refractivity: 39.6269 cm^3
• Polarizability: 15.216918 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >70°C

Product Information

• Purity: 95%