2-(methylsulfanyl)acetate

• ChemBase ID: 3188
• Molecular Formular: C3H5O2S-
• Molecular Mass: 105.1356
• Monoisotopic Mass: 105.0010254
• SMILES: CSCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CSC
• InChI: InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
• InChIKey: HGTBAIVLETUVCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)acetate
• IUPAC Traditional name: S-methylthioglycolate
• Synonyms: [Methylthio]Acetate

Database IDs

• PubChem SID: 46508551; 160966632
• PubChem CID: 5179950

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3644753
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7742243
• LogD (pH = 7.4): -2.5249019
• Log P: 0.39022893
• Molar Refractivity: 35.961 cm^3
• Polarizability: 9.774923 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -0.26
• Solubility (Water): 6.79e+01 g/l

DETAILS

DrugBank - DB03517

Drug information: experimental