7-chloro-2,3-dihydro-1,4-benzodioxine-6-thiol

• ChemBase ID: 268985
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: c1c2c(cc(c1S)Cl)OCCO2
• Canonical SMILES: Sc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C8H7ClO2S/c9-5-3-6-7(4-8(5)12)11-2-1-10-6/h3-4,12H,1-2H2
• InChIKey: HUMGUWVYUWXXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-thiol
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-thiol
• Synonyms: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-thiol

Database IDs

• MDL Number: MFCD11104448
• PubChem SID: 164324895
• PubChem CID: 43152802

CALCULATED PROPERTIES

• Acid pKa: 5.137552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7005795
• LogD (pH = 7.4): 0.81413656
• Log P: 2.1836302
• Molar Refractivity: 49.83 cm^3
• Polarizability: 19.591585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%