(R)-methanesulfinyl(methylsulfanyl)methane

• ChemBase ID: 2057
• Molecular Formular: C3H8OS2
• Molecular Mass: 124.22502
• Monoisotopic Mass: 124.00165688
• SMILES: CSC[S@](=O)C
• Canonical SMILES: CSC[S@](=O)C
• InChI: InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m1/s1
• InChIKey: OTKFCIVOVKCFHR-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-methanesulfinyl(methylsulfanyl)methane
• IUPAC Traditional name: (R)-methanesulfinyl(methylsulfanyl)methane
• Synonyms: Methyl Methylsulfinylmethyl Sulfide

Database IDs

• CAS Number: 33577-16-1
• PubChem SID: 160965511; 46507571
• PubChem CID: 11892832

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.55826473
• LogD (pH = 7.4): -0.55826473
• Log P: -0.55826473
• Molar Refractivity: 32.7642 cm^3
• Polarizability: 12.941599 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.75
• LOG S: -0.42
• Solubility (Water): 4.69e+01 g/l

DETAILS

DrugBank - DB02311

Drug information: experimental