2-{1-[carboxy(sulfanyl)methyl]cyclohexyl}-2-sulfanylacetic acid

• ChemBase ID: 111701
• Molecular Formular: C10H16O4S2
• Molecular Mass: 264.36164
• Monoisotopic Mass: 264.04900099
• SMILES: OC(=O)C(S)C1(CCCCC1)C(S)C(=O)O
• Canonical SMILES: SC(C1(CCCCC1)C(C(=O)O)S)C(=O)O
• InChI: InChI=1S/C10H16O4S2/c11-8(12)6(15)10(7(16)9(13)14)4-2-1-3-5-10/h6-7,15-16H,1-5H2,(H,11,12)(H,13,14)
• InChIKey: HPKHRDMJNDGESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[carboxy(sulfanyl)methyl]cyclohexyl}-2-sulfanylacetic acid
• IUPAC Traditional name: {1-[carboxy(sulfanyl)methyl]cyclohexyl}(sulfanyl)acetic acid
• Synonyms: CYCLOHEXANE,1, 1-bis(MERCAPTOACETIC ACID)

Database IDs

• CAS Number: 4265-54-7
• PubChem SID: 162097096
• PubChem CID: 44135497

CALCULATED PROPERTIES

• Acid pKa: 3.8349504
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.49883786
• LogD (pH = 7.4): -3.8979287
• Log P: 2.160442
• Molar Refractivity: 64.0929 cm^3
• Polarizability: 25.658157 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220464

MP Biomedicals Rare Chemical collection