5-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 266736
• Molecular Formular: C11H11N3O2S2
• Molecular Mass: 281.35394
• Monoisotopic Mass: 281.02926861
• SMILES: s1c(nnc1N)SCC1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1nnc(s1)SCC1COc2c(O1)cccc2
• InChI: InChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-6-7-5-15-8-3-1-2-4-9(8)16-7/h1-4,7H,5-6H2,(H2,12,13)
• InChIKey: IAMAQZMSIYDXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01626995
• PubChem SID: 164322646
• PubChem CID: 2873405

CALCULATED PROPERTIES

• Acid pKa: 14.482642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0310163
• LogD (pH = 7.4): 2.031018
• Log P: 2.031018
• Molar Refractivity: 72.7149 cm^3
• Polarizability: 27.26686 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%