6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyne-1,2-diol

• ChemBase ID: 304265
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: c1cc(sc1C#CC#CC(CO)O)C#CC
• Canonical SMILES: CC#Cc1ccc(s1)C#CC#CC(CO)O
• InChI: InChI=1S/C13H10O2S/c1-2-5-12-8-9-13(16-12)7-4-3-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3
• InChIKey: WFTNGUFZSYFSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyne-1,2-diol
• IUPAC Traditional name: 6-[5-(prop-1-yn-1-yl)thiophen-2-yl]hexa-3,5-diyne-1,2-diol
• Synonyms: Echinoynethiophene A

Database IDs

• CAS Number: 64165-98-6

CALCULATED PROPERTIES

• Acid pKa: 12.633428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5558352
• LogD (pH = 7.4): 2.5558326
• Log P: 2.5558352
• Molar Refractivity: 60.3788 cm^3
• Polarizability: 23.507677 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder