2-({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid

• ChemBase ID: 108443
• Molecular Formular: C8H14O4S2
• Molecular Mass: 238.32436
• Monoisotopic Mass: 238.03335093
• SMILES: OC(=O)CSCCCCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCCCSCC(=O)O
• InChI: InChI=1S/C8H14O4S2/c9-7(10)5-13-3-1-2-4-14-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: YYQVDRBXQVJUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-[(carboxymethyl)sulfanyl]butyl}sulfanyl)acetic acid
• Synonyms: 1,4-bis(CARBOXYMETHYLMERCAPTO)BUTANE

Database IDs

• CAS Number: 13821-57-3
• PubChem SID: 162095484
• PubChem CID: 253124

CALCULATED PROPERTIES

• Acid pKa: 4.1666965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1491791
• LogD (pH = 7.4): -4.6784534
• Log P: 0.9786994
• Molar Refractivity: 57.8872 cm^3
• Polarizability: 22.726292 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207376

MP Biomedicals Rare Chemical collection