(ethanesulfinyl)ethane

• ChemBase ID: 127007
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: O=S(CC)CC
• Canonical SMILES: CCS(=O)CC
• InChI: InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3
• InChIKey: CCAFPWNGIUBUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethanesulfinyl)ethane
• IUPAC Traditional name: diethyl sulfoxide
• Synonyms: DESO; diethyl sulphoxidO; ethyl sulfoxidO; 1,1'-sulfinylbisethane; Diethyl sulfoxide

Database IDs

• CAS Number: 70-29-1
• PubChem SID: 162221330
• PubChem CID: 6263
• CHEMBL: 174477
• Chemspider ID: 6027
• Wikipedia Title: Diethyl_sulfoxide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.3898713
• LogD (pH = 7.4): -0.3898713
• Log P: -0.3898713
• Molar Refractivity: 30.167 cm^3
• Polarizability: 11.712623 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• LD50: 5650 mg/kg (oral, rat)