2-chloro-1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-ol

• ChemBase ID: 304328
• Molecular Formular: C13H11ClOS2
• Molecular Mass: 282.80884
• Monoisotopic Mass: 281.99398465
• SMILES: c1(sc(cc1)c1ccc(s1)C(CCl)O)C#CC
• Canonical SMILES: CC#Cc1ccc(s1)c1ccc(s1)C(CCl)O
• InChI: InChI=1S/C13H11ClOS2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,15H,8H2,1H3
• InChIKey: IGVMEXFYGCEVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-chloro-1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethanol
• Synonyms: 2-Chloro-1-(5'-(prop-1-ynyl)- 2,2'-bithiophen-5-yl)ethanol

Database IDs

• CAS Number: 114916-00-6

CALCULATED PROPERTIES

• Acid pKa: 13.17696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3838186
• LogD (pH = 7.4): 4.3838177
• Log P: 4.3838186
• Molar Refractivity: 71.0447 cm^3
• Polarizability: 29.143114 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder