(5-methyl-1-benzothiophen-2-yl)methanol

• ChemBase ID: 101779
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: s1c(cc2c1ccc(c2)C)CO
• Canonical SMILES: OCc1cc2c(s1)ccc(c2)C
• InChI: InChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5,11H,6H2,1H3
• InChIKey: NPSSZIBANMLQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (5-methyl-1-benzothiophen-2-yl)methanol
• Synonyms: 5-Methylbenzo[b]thiophene-2-methanol

Database IDs

• CAS Number: 22962-49-8
• MDL Number: MFCD05865151
• PubChem SID: 162088404
• PubChem CID: 2794801

CALCULATED PROPERTIES

• Acid pKa: 14.399275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7277818
• LogD (pH = 7.4): 2.7277815
• Log P: 2.7277818
• Molar Refractivity: 51.0393 cm^3
• Polarizability: 20.730572 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%