2-[(2-{2-[(carboxymethyl)sulfanyl]ethoxy}ethyl)sulfanyl]acetic acid

• ChemBase ID: 107031
• Molecular Formular: C8H14O5S2
• Molecular Mass: 254.32376
• Monoisotopic Mass: 254.02826555
• SMILES: OC(=O)CSCCOCCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCOCCSCC(=O)O
• InChI: InChI=1S/C8H14O5S2/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: FOAZYQMVLNFBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{2-[(carboxymethyl)sulfanyl]ethoxy}ethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-{2-[(carboxymethyl)sulfanyl]ethoxy}ethyl)sulfanyl]acetic acid
• Synonyms: β,β'-bis(CARBOXYMETHYLMERCAPTO)DIETHYL ETHER

Database IDs

• CAS Number: 4408-66-6
• PubChem SID: 162093227
• PubChem CID: 246726

CALCULATED PROPERTIES

• Acid pKa: 3.8188236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7353435
• LogD (pH = 7.4): -6.119064
• Log P: 0.042586535
• Molar Refractivity: 59.7287 cm^3
• Polarizability: 23.481173 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202293

MP Biomedicals Rare Chemical collection