(5-fluoro-2-methoxyphenyl)methanethiol

• ChemBase ID: 268690
• Molecular Formular: C8H9FOS
• Molecular Mass: 172.2198632
• Monoisotopic Mass: 172.03581413
• SMILES: c1(c(ccc(c1)F)OC)CS
• Canonical SMILES: SCc1cc(F)ccc1OC
• InChI: InChI=1S/C8H9FOS/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,11H,5H2,1H3
• InChIKey: NMQGIZBZUAOIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-methoxyphenyl)methanethiol
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)methanethiol
• Synonyms: (5-fluoro-2-methoxyphenyl)methanethiol

Database IDs

• MDL Number: MFCD09806839
• PubChem SID: 164324600
• PubChem CID: 24688819

CALCULATED PROPERTIES

• Acid pKa: 9.906149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4422803
• LogD (pH = 7.4): 2.4410415
• Log P: 2.442296
• Molar Refractivity: 45.5821 cm^3
• Polarizability: 17.40732 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%