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

• ChemBase ID: 267822
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1c2c(cc(c1SC)N)OCCO2
• Canonical SMILES: CSc1cc2OCCOc2cc1N
• InChI: InChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3
• InChIKey: BOXXRJVACCXEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12823585
• PubChem SID: 164323732
• PubChem CID: 47003128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2782699
• LogD (pH = 7.4): 1.2855756
• Log P: 1.2856696
• Molar Refractivity: 54.4747 cm^3
• Polarizability: 20.666052 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%