2-(3-hydroxyphenyl)-1-(morpholin-4-yl)ethane-1-thione

• ChemBase ID: 171111
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: c1ccc(cc1O)CC(=S)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CC(=S)N1CCOCC1
• InChI: InChI=1S/C12H15NO2S/c14-11-3-1-2-10(8-11)9-12(16)13-4-6-15-7-5-13/h1-3,8,14H,4-7,9H2
• InChIKey: WNZKDEBNSDQEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-(morpholin-4-yl)ethane-1-thione
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-(morpholin-4-yl)ethanethione
• Synonyms: 4-[[m-Hydroxyphenyl]thioacetyl]morpholine; α-(Morpholinothiocarbonyl)-M-cresol; 4-[2-(3-Hydroxyphenyl)-1-thioxoethyl]morpholine; 2-(3-Hydroxyphenyl)-1-(4-morpholinyl)ethanethione; NSC 24140; 3-Hydroxyphenylthioacetmorpholide

Database IDs

• CAS Number: 500284-27-5
• PubChem SID: 164227021
• PubChem CID: 229987

CALCULATED PROPERTIES

• Acid pKa: 9.445569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6191585
• LogD (pH = 7.4): 1.6153375
• Log P: 1.6192074
• Molar Refractivity: 68.0275 cm^3
• Polarizability: 26.512392 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexanes
• Apperance: Viscous Oil

Safety Information

• Storage Warning: Store in Freezer