2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 242664
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(c2sc3c(c2)CCCC3)nnc(o1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H11ClN2OS/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2
• InChIKey: XTEOUMDQPOTKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothien-2-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD06372768
• PubChem SID: 164298574
• PubChem CID: 4961669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.001706
• LogD (pH = 7.4): 3.001706
• Log P: 3.001706
• Molar Refractivity: 75.5893 cm^3
• Polarizability: 24.589893 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%