1-[(4-aminophenyl)sulfanyl]-N,N-dimethylformamide hydrochloride

• ChemBase ID: 269517
• Molecular Formular: C9H13ClN2OS
• Molecular Mass: 232.73032
• Monoisotopic Mass: 232.04371173
• SMILES: C(=O)(Sc1ccc(N)cc1)N(C)C.Cl
• Canonical SMILES: CN(C(=O)Sc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C9H12N2OS.ClH/c1-11(2)9(12)13-8-5-3-7(10)4-6-8;/h3-6H,10H2,1-2H3;1H
• InChIKey: WMMCDPJCWFYENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)sulfanyl]-N,N-dimethylformamide hydrochloride
• IUPAC Traditional name: 1-[(4-aminophenyl)sulfanyl]-N,N-dimethylformamide hydrochloride
• Synonyms: 1-[(4-aminophenyl)sulfanyl]-N,N-dimethylformamide hydrochloride

Database IDs

• MDL Number: MFCD16990651
• PubChem SID: 164325427
• PubChem CID: 50988470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3378054
• LogD (pH = 7.4): 1.339915
• Log P: 1.339942
• Molar Refractivity: 56.8042 cm^3
• Polarizability: 21.258821 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.65

Product Information

• Purity: 95%