5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 10952
• Molecular Formular: C11H13N3O2S2
• Molecular Mass: 283.36982
• Monoisotopic Mass: 283.04491867
• SMILES: n1nc(sc1CCS(=O)(=O)c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCc1nnc(s1)N
• InChI: InChI=1S/C11H13N3O2S2/c1-8-2-4-9(5-3-8)18(15,16)7-6-10-13-14-11(12)17-10/h2-5H,6-7H2,1H3,(H2,12,14)
• InChIKey: CFYGMOYWXOCYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(Toluene-4-sulfonyl)ethyl]-[1,3,4]-thiadiazol-2-ylamine

Database IDs

• CAS Number: 302956-47-4
• MDL Number: MFCD00436809
• PubChem SID: 160974259
• PubChem CID: 749781

CALCULATED PROPERTIES

• Acid pKa: 14.176883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1441836
• LogD (pH = 7.4): 1.1441873
• Log P: 1.1441875
• Molar Refractivity: 73.1637 cm^3
• Polarizability: 27.62249 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false