(4-chlorophenyl)(methylsulfanyl)methanimine hydroiodide

• ChemBase ID: 81427
• Molecular Formular: C8H9ClINS
• Molecular Mass: 313.58623
• Monoisotopic Mass: 312.91889597
• SMILES: N=C(c1ccc(cc1)Cl)SC.I
• Canonical SMILES: CSC(=N)c1ccc(cc1)Cl.I
• InChI: InChI=1S/C8H8ClNS.HI/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,10H,1H3;1H
• InChIKey: UTRNBKCBLLUBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(methylsulfanyl)methanimine hydroiodide
• IUPAC Traditional name: (4-chlorophenyl)(methylsulfanyl)methanimine hydroiodide
• Synonyms: methyl 4-chlorobenzene-1-carboximidothioate hydroiodide

Database IDs

• CAS Number: 62925-87-5
• MDL Number: MFCD00053012
• PubChem SID: 162068546
• PubChem CID: 2777317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.253405
• LogD (pH = 7.4): 3.2894092
• Log P: 3.3480585
• Molar Refractivity: 61.6558 cm^3
• Polarizability: 19.670158 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true