N-(4-chlorophenyl)-N-[(methylsulfanyl)methanethioyl]formamide

• ChemBase ID: 281727
• Molecular Formular: C9H8ClNOS2
• Molecular Mass: 245.74892
• Monoisotopic Mass: 244.97358356
• SMILES: N(C(=S)SC)(C=O)c1ccc(cc1)Cl
• Canonical SMILES: CSC(=S)N(c1ccc(cc1)Cl)C=O
• InChI: InChI=1S/C9H8ClNOS2/c1-14-9(13)11(6-12)8-4-2-7(10)3-5-8/h2-6H,1H3
• InChIKey: JKZIROFTWDQYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-N-[(methylsulfanyl)methanethioyl]formamide
• IUPAC Traditional name: N-(4-chlorophenyl)-N-[(methylsulfanyl)methanethioyl]formamide
• Synonyms: N-(4-chlorophenyl)-N-[(methylsulfanyl)methanethioyl]formamide

Database IDs

• MDL Number: MFCD04972919
• PubChem SID: 180667258
• PubChem CID: 1522338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6590908
• LogD (pH = 7.4): 3.6590908
• Log P: 3.6590908
• Molar Refractivity: 64.9306 cm^3
• Polarizability: 25.449158 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%