N-[bis(methylsulfanyl)methylidene]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 137487
• Molecular Formular: C10H13NO2S3
• Molecular Mass: 275.41072
• Monoisotopic Mass: 275.01084166
• SMILES: Cc1ccc(cc1)S(=O)(=O)N=C(SC)SC
• Canonical SMILES: CSC(=NS(=O)(=O)c1ccc(cc1)C)SC
• InChI: InChI=1S/C10H13NO2S3/c1-8-4-6-9(7-5-8)16(12,13)11-10(14-2)15-3/h4-7H,1-3H3
• InChIKey: OWIPGZGAUSIOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(methylsulfanyl)methylidene]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[bis(methylsulfanyl)methylidene]-4-methylbenzenesulfonamide
• Synonyms: N-[Bis(methylthio)methylene]-p-toluenesulfonamide; N-[bis(methylsulfanyl)methylidene]-4-methylbenzene-1-sulfonamide; N-[双(甲硫基)亚甲基]-对甲苯磺酰胺

Database IDs

• CAS Number: 2651-15-2
• MDL Number: MFCD00144854
• PubChem SID: 24866345; 162231749
• PubChem CID: 319370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7232513
• LogD (pH = 7.4): 3.7232513
• Log P: 3.7232513
• Molar Refractivity: 71.842 cm^3
• Polarizability: 28.6701 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 109-111 °C(lit.)
• Hydrophobicity(logP): 2.181

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H4SO2N=C(SCH3)2