3-methoxypropane-1-thiol

• ChemBase ID: 268665
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: SCCCOC
• Canonical SMILES: COCCCS
• InChI: InChI=1S/C4H10OS/c1-5-3-2-4-6/h6H,2-4H2,1H3
• InChIKey: SUBKXISIZSZEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropane-1-thiol
• IUPAC Traditional name: 3-methoxypropane-1-thiol
• Synonyms: 3-methoxypropane-1-thiol

Database IDs

• MDL Number: MFCD12807081
• PubChem SID: 164324575
• PubChem CID: 21711028

CALCULATED PROPERTIES

• Acid pKa: 10.180427
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74576813
• LogD (pH = 7.4): 0.7451089
• Log P: 0.74577653
• Molar Refractivity: 30.1988 cm^3
• Polarizability: 11.844361 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.843

Product Information

• Purity: 95%