1H,3H,4H,5H-thiopyrano[4,3-b]indole

• ChemBase ID: 124652
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: c12c([nH]c3c1cccc3)CCSC2
• Canonical SMILES: C1SCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C11H11NS/c1-2-4-10-8(3-1)9-7-13-6-5-11(9)12-10/h1-4,12H,5-7H2
• InChIKey: WRRPWBHZXPUYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H,4H,5H-thiopyrano[4,3-b]indole
• IUPAC Traditional name: 1H,3H,4H,5H-thiopyrano[4,3-b]indole
• Synonyms: 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole

Database IDs

• PubChem SID: 162219005
• PubChem CID: 289122

CALCULATED PROPERTIES

• Acid pKa: 16.010464
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5704467
• LogD (pH = 7.4): 2.5704467
• Log P: 2.5704467
• Molar Refractivity: 57.9867 cm^3
• Polarizability: 23.385166 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true