3-methoxythietane

• ChemBase ID: 144882
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: COC1CSC1
• Canonical SMILES: COC1CSC1
• InChI: InChI=1S/C4H8OS/c1-5-4-2-6-3-4/h4H,2-3H2,1H3
• InChIKey: RTZXOYWQMBKWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxythietane
• IUPAC Traditional name: 3-methoxythietane
• Synonyms: 3-Methoxythietane; 3-甲氧基硫杂环丁烷

Database IDs

• CAS Number: 117471-38-2
• MDL Number: MFCD00010401
• PubChem SID: 162239094
• PubChem CID: 643510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.54547524
• LogD (pH = 7.4): 0.54547524
• Log P: 0.54547524
• Molar Refractivity: 28.0428 cm^3
• Polarizability: 11.126913 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H8OS