{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}methanol

• ChemBase ID: 101239
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: n1(c2c(cc1CO)scc2)C
• Canonical SMILES: OCc1cc2c(n1C)ccs2
• InChI: InChI=1S/C8H9NOS/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-4,10H,5H2,1H3
• InChIKey: ZRWPUHUHJRQLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}methanol
• IUPAC Traditional name: {4-methylthieno[3,2-b]pyrrol-5-yl}methanol
• Synonyms: (4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanol

Database IDs

• CAS Number: 121933-59-3
• MDL Number: MFCD07772838
• PubChem SID: 162087909
• PubChem CID: 6483918

CALCULATED PROPERTIES

• Acid pKa: 14.63127
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3348832
• LogD (pH = 7.4): 1.3348832
• Log P: 1.3348832
• Molar Refractivity: 45.6245 cm^3
• Polarizability: 18.388311 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%