3-[(2-aminoethyl)sulfanyl]-1H-indole

• ChemBase ID: 16412
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c12c(c[nH]c1cccc2)SCCN
• Canonical SMILES: NCCSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H12N2S/c11-5-6-13-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6,11H2
• InChIKey: RZCPVVSHZUUUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-1H-indole
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-1H-indole
• Synonyms: 2-(1H-Indol-3-ylsulfanyl)-ethylamine

Database IDs

• CAS Number: 61021-52-1
• MDL Number: MFCD00297155
• PubChem SID: 160979719
• PubChem CID: 2049518

CALCULATED PROPERTIES

• Acid pKa: 15.630517
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3440862
• LogD (pH = 7.4): -0.4028489
• Log P: 1.6435558
• Molar Refractivity: 58.0564 cm^3
• Polarizability: 23.872684 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.948

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%