N-[bis(methylsulfanyl)methylidene]-2,6-dichlorobenzamide

• ChemBase ID: 81506
• Molecular Formular: C10H9Cl2NOS2
• Molecular Mass: 294.22056
• Monoisotopic Mass: 292.95026127
• SMILES: N(=C(SC)SC)C(=O)c1c(cccc1Cl)Cl
• Canonical SMILES: CSC(=NC(=O)c1c(Cl)cccc1Cl)SC
• InChI: InChI=1S/C10H9Cl2NOS2/c1-15-10(16-2)13-9(14)8-6(11)4-3-5-7(8)12/h3-5H,1-2H3
• InChIKey: RCSXFKBBHSQYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(methylsulfanyl)methylidene]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[bis(methylsulfanyl)methylidene]-2,6-dichlorobenzamide
• Synonyms: methyl N-(2,6-dichlorobenzoyl)-(methylthio)methanimidothioate

Database IDs

• CAS Number: 116800-83-0
• MDL Number: MFCD00052436
• PubChem SID: 162068625
• PubChem CID: 342466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.662529
• LogD (pH = 7.4): 4.662529
• Log P: 4.662529
• Molar Refractivity: 73.3309 cm^3
• Polarizability: 28.47125 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%