1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide

• ChemBase ID: 275347
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: C(=O)(Sc1cc(CN(C)C)ccc1)N(C)C
• Canonical SMILES: CN(Cc1cccc(c1)SC(=O)N(C)C)C
• InChI: InChI=1S/C12H18N2OS/c1-13(2)9-10-6-5-7-11(8-10)16-12(15)14(3)4/h5-8H,9H2,1-4H3
• InChIKey: MWIXTTINIZSBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide
• IUPAC Traditional name: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide
• Synonyms: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD18917334
• PubChem SID: 164331257
• PubChem CID: 54593644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.661612
• LogD (pH = 7.4): 1.1056621
• Log P: 2.1102648
• Molar Refractivity: 70.6465 cm^3
• Polarizability: 27.17265 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%