4H,5H,6H-cyclopenta[b]thiophen-2-ylmethanol

• ChemBase ID: 43101
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: s1c2c(cc1CO)CCC2
• Canonical SMILES: OCc1sc2c(c1)CCC2
• InChI: InChI=1S/C8H10OS/c9-5-7-4-6-2-1-3-8(6)10-7/h4,9H,1-3,5H2
• InChIKey: MOARKVWJFPIWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[b]thiophen-2-ylmethanol
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[b]thiophen-2-ylmethanol
• Synonyms: 5,6-Dihydro-4H-cyclopenta[b]thiophen-2-ylmethanol

Database IDs

• MDL Number: MFCD08059488
• PubChem SID: 162047864
• PubChem CID: 24213781

CALCULATED PROPERTIES

• Acid pKa: 14.715313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2589023
• LogD (pH = 7.4): 2.2589023
• Log P: 2.2589023
• Molar Refractivity: 42.5831 cm^3
• Polarizability: 16.07675 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48 - 54 °C @ 1mBar; 48-54°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%