7-(phenylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 267861
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(cc2c(cc1N)OCCO2)Sc1ccccc1
• Canonical SMILES: Nc1cc2OCCOc2cc1Sc1ccccc1
• InChI: InChI=1S/C14H13NO2S/c15-11-8-12-13(17-7-6-16-12)9-14(11)18-10-4-2-1-3-5-10/h1-5,8-9H,6-7,15H2
• InChIKey: OXUHLCGCWHQHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(phenylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-(phenylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-(phenylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD11135869
• PubChem SID: 164323771
• PubChem CID: 28412322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8417878
• LogD (pH = 7.4): 2.846146
• Log P: 2.846202
• Molar Refractivity: 74.3999 cm^3
• Polarizability: 28.40278 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.292

Product Information

• Purity: 95%