2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 18116
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: n1(cc(c2c1cccc2)SCC(=O)O)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)O
• InChI: InChI=1S/C12H13NO2S/c1-2-13-7-11(16-8-12(14)15)9-5-3-4-6-10(9)13/h3-7H,2,8H2,1H3,(H,14,15)
• InChIKey: MMJJISRIJIKCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-ethylindol-3-yl)sulfanyl]acetic acid
• Synonyms: (1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid; [(1-ethyl-1H-indol-3-yl)thio]acetic acid

Database IDs

• CAS Number: 883539-49-9
• MDL Number: MFCD05863712
• PubChem SID: 160981423
• PubChem CID: 3774165

CALCULATED PROPERTIES

• Acid pKa: 4.4437766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3560213
• LogD (pH = 7.4): -0.40651703
• Log P: 2.4473584
• Molar Refractivity: 65.7809 cm^3
• Polarizability: 26.3789 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false