2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}ethan-1-ol

• ChemBase ID: 75982
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: s1c2c(cc1)C(OCC2)(C)CCO
• Canonical SMILES: CC1(CCO)OCCc2c1ccs2
• InChI: InChI=1S/C10H14O2S/c1-10(4-5-11)8-3-7-13-9(8)2-6-12-10/h3,7,11H,2,4-6H2,1H3
• InChIKey: UTWVZRFJFAVPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-methyl-6H,7H-thieno[3,2-c]pyran-4-yl}ethanol
• Synonyms: 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethanol; 2-(4-Methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethanol; 6,7-Dihydro-4-(2-hydroxyethyl)-4-methyl-4H-thieno[3,2-c]pyran

Database IDs

• CAS Number: 898289-60-6
• MDL Number: MFCD09702404
• PubChem SID: 162040900
• PubChem CID: 24229641

CALCULATED PROPERTIES

• Acid pKa: 15.86921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5119939
• LogD (pH = 7.4): 1.5119939
• Log P: 1.5119939
• Molar Refractivity: 53.4011 cm^3
• Polarizability: 20.542622 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/0.5mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%