2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 307209
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: s1c(nnc1C)SCCN
• Canonical SMILES: Cc1nnc(s1)SCCN
• InChI: InChI=1S/C5H9N3S2/c1-4-7-8-5(10-4)9-3-2-6/h2-3,6H2,1H3
• InChIKey: DUIDUDBKDBJDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanamine

Database IDs

• CAS Number: 642092-87-3
• MDL Number: MFCD04971035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.851319
• LogD (pH = 7.4): -1.843458
• Log P: 0.12715454
• Molar Refractivity: 46.2151 cm^3
• Polarizability: 17.325512 Å^3
• Polar Surface Area: 51.8 Å^2