2-{5-[2-(methanesulfonylsulfanyl)ethoxy]-3H-indol-3-yl}ethan-1-amine hydrochloride

• ChemBase ID: 177742
• Molecular Formular: C13H19ClN2O3S2
• Molecular Mass: 350.88456
• Monoisotopic Mass: 350.05256216
• SMILES: Cl.c1c(cc2c(c1)N=CC2CCN)OCCSS(=O)(=O)C
• Canonical SMILES: NCCC1C=Nc2c1cc(OCCSS(=O)(=O)C)cc2.Cl
• InChI: InChI=1S/C13H18N2O3S2.ClH/c1-20(16,17)19-7-6-18-11-2-3-13-12(8-11)10(4-5-14)9-15-13;/h2-3,8-10H,4-7,14H2,1H3;1H
• InChIKey: WWGQPEMHLRQSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(methanesulfonylsulfanyl)ethoxy]-3H-indol-3-yl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{5-[2-(methanesulfonylsulfanyl)ethoxy]-3H-indol-3-yl}ethanamine hydrochloride
• Synonyms: 5-Hydroxytryptamine O-Ethyl-methanethiosulfonate Hydrochloride; Serotonin O-Ethyl-methanethiosulfonate Hydrochloride

Database IDs

• PubChem SID: 164233652
• PubChem CID: 71752183

CALCULATED PROPERTIES

• Acid pKa: 13.803681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7112038
• LogD (pH = 7.4): -2.0462532
• Log P: 0.4395187
• Molar Refractivity: 84.0068 cm^3
• Polarizability: 32.717743 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S275005

An methantiosulfonate (MTS) derivative of the neurotransmitter Serotonin (S274980).