diethyl[2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl]amine

• ChemBase ID: 81791
• Molecular Formular: C11H19NOS2
• Molecular Mass: 245.40466
• Monoisotopic Mass: 245.09080623
• SMILES: s1c(ccc1)SCC(CN(CC)CC)O
• Canonical SMILES: CCN(CC(CSc1cccs1)O)CC
• InChI: InChI=1S/C11H19NOS2/c1-3-12(4-2)8-10(13)9-15-11-6-5-7-14-11/h5-7,10,13H,3-4,8-9H2,1-2H3
• InChIKey: QDWKEXRGGFNXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl]amine
• IUPAC Traditional name: diethyl[2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl]amine
• Synonyms: 1-(diethylamino)-3-(2-thienylthio)propan-2-ol

Database IDs

• MDL Number: MFCD00115011
• PubChem SID: 162068910
• PubChem CID: 2777761

CALCULATED PROPERTIES

• Acid pKa: 14.462013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9182596
• LogD (pH = 7.4): 0.54039454
• Log P: 2.390141
• Molar Refractivity: 68.7646 cm^3
• Polarizability: 27.073912 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true