2-{[(5-methylthiophen-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 312274
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: s1c(ccc1C)CNCCO
• Canonical SMILES: Cc1ccc(s1)CNCCO
• InChI: InChI=1S/C8H13NOS/c1-7-2-3-8(11-7)6-9-4-5-10/h2-3,9-10H,4-6H2,1H3
• InChIKey: CPRWEWWOBOJKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methylthiophen-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(5-methylthiophen-2-yl)methyl]amino}ethanol
• Synonyms: 2-{[(5-methyl-2-thienyl)methyl]amino}ethanol

Database IDs

• CAS Number: 721958-87-8
• MDL Number: MFCD04570809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5925248
• LogD (pH = 7.4): -0.059978403
• Log P: 1.4002348
• Molar Refractivity: 47.5445 cm^3
• Polarizability: 18.41025 Å^3
• Polar Surface Area: 32.26 Å^2