4-methylbenzene-1-sulfonic acid; N,N'-diethyl(methylsulfanyl)methanimidamide

• ChemBase ID: 79579
• Molecular Formular: C13H22N2O3S2
• Molecular Mass: 318.45538
• Monoisotopic Mass: 318.10718457
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.N(=C(\NCC)/SC)/CC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCN/C(=N/CC)/SC
• InChI: InChI=1S/C7H8O3S.C6H14N2S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-6(9-3)8-5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3,(H,7,8)
• InChIKey: OEVWRUQKHDVBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; N,N'-diethyl(methylsulfanyl)methanimidamide
• IUPAC Traditional name: N,N'-diethylmethylsulfanylmethanimidamide para-toluene sulfonate
• Synonyms: methyl N-ethyl-(ethylamino)methanimidothioate 4-toluenesulphonate

Database IDs

• MDL Number: MFCD00100542
• PubChem SID: 162044342
• PubChem CID: 2775233

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true