ethyl N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamate

• ChemBase ID: 253265
• Molecular Formular: C5H7N3O2S2
• Molecular Mass: 205.25798
• Monoisotopic Mass: 204.99796848
• SMILES: c1(sc(nn1)S)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nnc(s1)S
• InChI: InChI=1S/C5H7N3O2S2/c1-2-10-4(9)6-3-7-8-5(11)12-3/h2H2,1H3,(H,8,11)(H,6,7,9)
• InChIKey: OKJDHIGLNFMGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamate
• Synonyms: ethyl 5-mercapto-1,3,4-thiadiazol-2-ylcarbamate

Database IDs

• MDL Number: MFCD01764203
• PubChem SID: 164309175
• PubChem CID: 2781175

CALCULATED PROPERTIES

• Acid pKa: 6.515365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3853586
• LogD (pH = 7.4): 0.5956176
• Log P: 1.4238086
• Molar Refractivity: 49.5808 cm^3
• Polarizability: 17.93907 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%