7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

• ChemBase ID: 278779
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: c1(c(cc2c(c1)OCCO2)SC)C=O
• Canonical SMILES: O=Cc1cc2OCCOc2cc1SC
• InChI: InChI=1S/C10H10O3S/c1-14-10-5-9-8(4-7(10)6-11)12-2-3-13-9/h4-6H,2-3H2,1H3
• InChIKey: LOSQLDCQKAVBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233507
• PubChem SID: 164334689
• PubChem CID: 54594984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8270978
• LogD (pH = 7.4): 1.8270978
• Log P: 1.8270978
• Molar Refractivity: 56.3583 cm^3
• Polarizability: 21.433708 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%