5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine

• ChemBase ID: 242717
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: N1=C(c2cc3c(OCCO3)cc2)CSC(=N1)N
• Canonical SMILES: NC1=NN=C(CS1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H11N3O2S/c12-11-14-13-8(6-17-11)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5H,3-4,6H2,(H2,12,14)
• InChIKey: NIEFIQHEIYLHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine

Database IDs

• MDL Number: MFCD06372773
• PubChem SID: 164298627
• PubChem CID: 4961675

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.898317
• LogD (pH = 7.4): 0.9035153
• Log P: 0.903582
• Molar Refractivity: 66.0282 cm^3
• Polarizability: 25.126202 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%