3-(methylsulfanyl)-2-oxo-2,3-dihydro-1H-indole-5-carbonitrile

• ChemBase ID: 267595
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: C1(=O)Nc2c(C1SC)cc(C#N)cc2
• Canonical SMILES: CSC1C(=O)Nc2c1cc(C#N)cc2
• InChI: InChI=1S/C10H8N2OS/c1-14-9-7-4-6(5-11)2-3-8(7)12-10(9)13/h2-4,9H,1H3,(H,12,13)
• InChIKey: FJUDHSLBVBUTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-2-oxo-2,3-dihydro-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-(methylsulfanyl)-2-oxo-1,3-dihydroindole-5-carbonitrile
• Synonyms: 3-(methylsulfanyl)-2-oxo-2,3-dihydro-1H-indole-5-carbonitrile

Database IDs

• MDL Number: MFCD10686954
• PubChem SID: 164323505
• PubChem CID: 12351490

CALCULATED PROPERTIES

• Acid pKa: 11.858466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6438104
• LogD (pH = 7.4): 1.6437956
• Log P: 1.6438106
• Molar Refractivity: 57.4227 cm^3
• Polarizability: 21.213324 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%