3-(phenylsulfanyl)oxetane

• ChemBase ID: 136363
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c1ccc(cc1)SC1COC1
• Canonical SMILES: O1CC(C1)Sc1ccccc1
• InChI: InChI=1S/C9H10OS/c1-2-4-8(5-3-1)11-9-6-10-7-9/h1-5,9H,6-7H2
• InChIKey: JSFDYQHJQCJHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)oxetane
• IUPAC Traditional name: 3-(phenylsulfanyl)oxetane
• Synonyms: 3-(Phenylsulfanyl)oxetane

Database IDs

• MDL Number: MFCD14586411
• PubChem SID: 162230633
• PubChem CID: 55280742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.042869
• LogD (pH = 7.4): 2.042869
• Log P: 2.042869
• Molar Refractivity: 47.7922 cm^3
• Polarizability: 18.864395 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10OS

DETAILS

Sigma Aldrich - L500070

Other Notes
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