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

• ChemBase ID: 306927
• Molecular Formular: C4H9N5S
• Molecular Mass: 159.21276
• Monoisotopic Mass: 159.05786631
• SMILES: c1(n(nnn1)C)SCCN
• Canonical SMILES: NCCSc1nnnn1C
• InChI: InChI=1S/C4H9N5S/c1-9-4(6-7-8-9)10-3-2-5/h2-3,5H2,1H3
• InChIKey: FSDREOUPUVVLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 774191-08-1
• MDL Number: MFCD05134760

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3701842
• LogD (pH = 7.4): -2.3638082
• Log P: -0.39149037
• Molar Refractivity: 53.9198 cm^3
• Polarizability: 15.488941 Å^3
• Polar Surface Area: 69.62 Å^2