2-iodo-5-(propan-2-yl)-1,3,4-thiadiazole

• ChemBase ID: 241132
• Molecular Formular: C5H7IN2S
• Molecular Mass: 254.09195
• Monoisotopic Mass: 253.93746723
• SMILES: s1c(nnc1I)C(C)C
• Canonical SMILES: CC(c1nnc(s1)I)C
• InChI: InChI=1S/C5H7IN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
• InChIKey: BNZZIMDMFPOCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(propan-2-yl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-iodo-5-isopropyl-1,3,4-thiadiazole
• Synonyms: 2-iodo-5-(propan-2-yl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD18345316
• PubChem SID: 164297042
• PubChem CID: 60150192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1662028
• LogD (pH = 7.4): 2.1662033
• Log P: 2.1662033
• Molar Refractivity: 47.2617 cm^3
• Polarizability: 18.238106 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%