[2-(dimethyliminiumyl)-5-ethyl-2H-1,3-dithiol-4-yl]sulfanide

• ChemBase ID: 15936
• Molecular Formular: C7H11NS3
• Molecular Mass: 205.36394
• Monoisotopic Mass: 205.00536236
• SMILES: c1(c(sc(=[N+](C)C)s1)[S-])CC
• Canonical SMILES: CCc1sc(=[N+](C)C)sc1[S-]
• InChI: InChI=1S/C7H11NS3/c1-4-5-6(9)11-7(10-5)8(2)3/h4H2,1-3H3
• InChIKey: DTQFTECKOIIGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethyliminiumyl)-5-ethyl-2H-1,3-dithiol-4-yl]sulfanide
• IUPAC Traditional name: [2-(dimethyliminio)-5-ethyl-1,3-dithiol-4-yl]sulfanide
• Synonyms: 2-(N,N-Dimethyliminium)-4-ethyl-5-mercapto-1,3-dithiol, inner salt

Database IDs

• CAS Number: 677031-20-8
• MDL Number: MFCD06656503
• PubChem SID: 160979243
• PubChem CID: 45075143

CALCULATED PROPERTIES

• Acid pKa: 6.8707213
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3861698
• LogD (pH = 7.4): 2.6537888
• Log P: -0.29086706
• Molar Refractivity: 80.8878 cm^3
• Polarizability: 23.202742 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%