5-[(1,3-dioxan-5-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57673
• Molecular Formular: C7H11N3O2S2
• Molecular Mass: 233.31114
• Monoisotopic Mass: 233.02926861
• SMILES: s1c(nnc1N)SCC1COCOC1
• Canonical SMILES: Nc1nnc(s1)SCC1COCOC1
• InChI: InChI=1S/C7H11N3O2S2/c8-6-9-10-7(14-6)13-3-5-1-11-4-12-2-5/h5H,1-4H2,(H2,8,9)
• InChIKey: GSZHQRVMGKJWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxan-5-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(1,3-dioxan-5-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(1,3-Dioxan-5-ylmethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD13248710
• PubChem SID: 162062436
• PubChem CID: 44247275

CALCULATED PROPERTIES

• Acid pKa: 14.494103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71071416
• LogD (pH = 7.4): 0.7107159
• Log P: 0.71071595
• Molar Refractivity: 57.3292 cm^3
• Polarizability: 21.462492 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false