2H,3H,5H-[1,4]dithiino[2,3-b]indole

• ChemBase ID: 12441
• Molecular Formular: C10H9NS2
• Molecular Mass: 207.31516
• Monoisotopic Mass: 207.01764129
• SMILES: c12c3c([nH]c1SCCS2)cccc3
• Canonical SMILES: C1CSc2c(S1)[nH]c1c2cccc1
• InChI: InChI=1S/C10H9NS2/c1-2-4-8-7(3-1)9-10(11-8)13-6-5-12-9/h1-4,11H,5-6H2
• InChIKey: VLQFLCQBDYMBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H-[1,4]dithiino[2,3-b]indole
• IUPAC Traditional name: 2H,3H,5H-[1,4]dithiino[2,3-b]indole
• Synonyms: 2,3-Dihydro-5H-1,4-dithiino[2,3-b]indole

Database IDs

• CAS Number: 352524-37-9
• MDL Number: MFCD04038854
• PubChem SID: 160975748
• PubChem CID: 3697194

CALCULATED PROPERTIES

• Acid pKa: 13.746307
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7268374
• LogD (pH = 7.4): 2.7268372
• Log P: 2.7268374
• Molar Refractivity: 60.353 cm^3
• Polarizability: 24.641672 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%