2,3-dihydro-1,4-benzodithiine

• ChemBase ID: 12439
• Molecular Formular: C8H8S2
• Molecular Mass: 168.27912
• Monoisotopic Mass: 168.00674226
• SMILES: c1ccc2c(c1)SCCS2
• Canonical SMILES: C1CSc2c(S1)cccc2
• InChI: InChI=1S/C8H8S2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
• InChIKey: VIDHILKLKOQXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodithiine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodithiine
• Synonyms: 2,3-Dihydro-1,4-benzodithiin; 2,3-dihydro-1,4-benzodithiine

Database IDs

• CAS Number: 6247-55-8
• MDL Number: MFCD00277646
• PubChem SID: 160975746
• PubChem CID: 138700

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5387843
• LogD (pH = 7.4): 2.5387843
• Log P: 2.5387843
• Molar Refractivity: 50.0132 cm^3
• Polarizability: 19.390879 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%