1-[(2-hydroxy-5-methoxyphenyl)sulfanyl]-N,N-dimethylformamide

• ChemBase ID: 236982
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: C(=O)(Sc1cc(ccc1O)OC)N(C)C
• Canonical SMILES: COc1ccc(c(c1)SC(=O)N(C)C)O
• InChI: InChI=1S/C10H13NO3S/c1-11(2)10(13)15-9-6-7(14-3)4-5-8(9)12/h4-6,12H,1-3H3
• InChIKey: HOAZDTZXRFQISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxy-5-methoxyphenyl)sulfanyl]-N,N-dimethylformamide
• IUPAC Traditional name: 1-[(2-hydroxy-5-methoxyphenyl)sulfanyl]-N,N-dimethylformamide
• Synonyms: 1-[(2-hydroxy-5-methoxyphenyl)sulfanyl]-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD22196654
• PubChem SID: 164292892
• PubChem CID: 71755829

CALCULATED PROPERTIES

• Acid pKa: 10.740508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3576288
• LogD (pH = 7.4): 2.3574343
• Log P: 2.3576312
• Molar Refractivity: 60.5479 cm^3
• Polarizability: 23.271942 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%