(3-methoxyphenyl)methanethiol

• ChemBase ID: 266172
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1c(OC)cccc1CS
• Canonical SMILES: SCc1cccc(c1)OC
• InChI: InChI=1S/C8H10OS/c1-9-8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
• InChIKey: DUHBAVSWWIYBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)methanethiol
• IUPAC Traditional name: (3-methoxyphenyl)methanethiol
• Synonyms: (3-methoxyphenyl)methanethiol

Database IDs

• MDL Number: MFCD09812092
• PubChem SID: 164322082
• PubChem CID: 10749403

CALCULATED PROPERTIES

• Acid pKa: 9.930317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2995791
• LogD (pH = 7.4): 2.2984076
• Log P: 2.2995942
• Molar Refractivity: 45.3657 cm^3
• Polarizability: 17.747618 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%