N,N-dimethyl-1-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]formamide

• ChemBase ID: 267928
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: C(=O)(Sc1cc2c(C(=O)CCC2)cc1)N(C)C
• Canonical SMILES: O=C(N(C)C)Sc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C13H15NO2S/c1-14(2)13(16)17-10-6-7-11-9(8-10)4-3-5-12(11)15/h6-8H,3-5H2,1-2H3
• InChIKey: AMZNKLYLFKFXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]formamide
• IUPAC Traditional name: N,N-dimethyl-1-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)sulfanyl]formamide
• Synonyms: N,N-dimethyl-1-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]formamide

Database IDs

• MDL Number: MFCD16547678
• PubChem SID: 164323838
• PubChem CID: 47003162

CALCULATED PROPERTIES

• Acid pKa: 16.51964
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4767468
• LogD (pH = 7.4): 2.4767468
• Log P: 2.4767468
• Molar Refractivity: 70.3725 cm^3
• Polarizability: 26.809925 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%