[2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl](prop-2-en-1-yl)amine

• ChemBase ID: 81792
• Molecular Formular: C10H15NOS2
• Molecular Mass: 229.3622
• Monoisotopic Mass: 229.05950611
• SMILES: s1c(ccc1)SCC(O)CNCC=C
• Canonical SMILES: C=CCNCC(CSc1cccs1)O
• InChI: InChI=1S/C10H15NOS2/c1-2-5-11-7-9(12)8-14-10-4-3-6-13-10/h2-4,6,9,11-12H,1,5,7-8H2
• InChIKey: IXOCGJIWZWSIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [2-hydroxy-3-(thiophen-2-ylsulfanyl)propyl](prop-2-en-1-yl)amine
• Synonyms: 1-(allylamino)-3-(2-thienylthio)propan-2-ol

Database IDs

• MDL Number: MFCD00115013
• PubChem SID: 162068911
• PubChem CID: 2777763

CALCULATED PROPERTIES

• Acid pKa: 14.470358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.035285
• LogD (pH = 7.4): 0.39976528
• Log P: 2.0247269
• Molar Refractivity: 63.1354 cm^3
• Polarizability: 24.991035 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true