2-[(2-methoxyethyl)sulfanyl]acetic acid

• ChemBase ID: 255752
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: C(=O)(O)CSCCOC
• Canonical SMILES: COCCSCC(=O)O
• InChI: InChI=1S/C5H10O3S/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: HYHUSCQKLIRJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-methoxyethyl)sulfanyl]acetic acid
• Synonyms: [(2-methoxyethyl)thio]acetic acid

Database IDs

• MDL Number: MFCD09807822
• PubChem SID: 164311662
• PubChem CID: 20116160

CALCULATED PROPERTIES

• Acid pKa: 4.300881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1401509
• LogD (pH = 7.4): -2.8787842
• Log P: 0.083567984
• Molar Refractivity: 36.3706 cm^3
• Polarizability: 14.287881 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0030

Product Information

• Purity: 95%