[3-(dimethylamino)-1-(methylsulfanyl)prop-2-en-1-ylidene]azanium iodide

• ChemBase ID: 81325
• Molecular Formular: C6H13IN2S
• Molecular Mass: 272.15029
• Monoisotopic Mass: 271.98441743
• SMILES: [NH2+]=C(/C=C/N(C)C)SC.[I-]
• Canonical SMILES: CSC(=[NH2+])/C=C/N(C)C.[I-]
• InChI: InChI=1S/C6H12N2S.HI/c1-8(2)5-4-6(7)9-3;/h4-5,7H,1-3H3;1H
• InChIKey: LWSOHHGRFVNDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)-1-(methylsulfanyl)prop-2-en-1-ylidene]azanium iodide
• IUPAC Traditional name: [3-(dimethylamino)-1-(methylsulfanyl)prop-2-en-1-ylidene]azanium iodide
• Synonyms: [3-(dimethylamino)-1-(methylthio)prop-2-enylidene]ammonium iodide

Database IDs

• MDL Number: MFCD01191466
• PubChem SID: 162068444
• PubChem CID: 11129430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4936883
• LogD (pH = 7.4): 0.2010461
• Log P: 1.2675006
• Molar Refractivity: 55.3327 cm^3
• Polarizability: 16.790134 Å^3
• Polar Surface Area: 28.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true