{[(ethylsulfanyl)methyl]sulfanyl}ethane

• ChemBase ID: 162301
• Molecular Formular: C5H12S2
• Molecular Mass: 136.27878
• Monoisotopic Mass: 136.03804238
• SMILES: CCSCSCC
• Canonical SMILES: CCSCSCC
• InChI: InChI=1S/C5H12S2/c1-3-6-5-7-4-2/h3-5H2,1-2H3
• InChIKey: RJQVVQDWHKZIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(ethylsulfanyl)methyl]sulfanyl}ethane
• IUPAC Traditional name: {[(ethylsulfanyl)methyl]sulfanyl}ethane
• Synonyms: 1,1'-[Methylenebis(thio)]bis-ethane; Formaldehyde Diethyl Dithioacetal; Formaldehyde Diethyl Mercaptal; Methylenebis[ethyl Sulfide]; NSC 89868; Bis(ethylthio)methane

Database IDs

• CAS Number: 4396-19-4
• PubChem SID: 162256436
• PubChem CID: 78108

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3232732
• LogD (pH = 7.4): 2.3232732
• Log P: 2.3232732
• Molar Refractivity: 40.6031 cm^3
• Polarizability: 16.076862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Colourless Liquid
• Boiling Point: 181-183°C