cyclohexyl 2-sulfanylacetate

• ChemBase ID: 109801
• Molecular Formular: C8H14O2S
• Molecular Mass: 174.26056
• Monoisotopic Mass: 174.07145069
• SMILES: SCC(=O)OC1CCCCC1
• Canonical SMILES: SCC(=O)OC1CCCCC1
• InChI: InChI=1S/C8H14O2S/c9-8(6-11)10-7-4-2-1-3-5-7/h7,11H,1-6H2
• InChIKey: DHQYDHVETSVMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 2-sulfanylacetate
• IUPAC Traditional name: cyclohexyl 2-sulfanylacetate
• Synonyms: CYCLOHEXYL THIOGLYCOLATE

Database IDs

• CAS Number: 16849-98-2
• PubChem SID: 162095706
• PubChem CID: 29346

CALCULATED PROPERTIES

• Acid pKa: 9.327918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9483244
• LogD (pH = 7.4): 1.943656
• Log P: 1.9483843
• Molar Refractivity: 46.2562 cm^3
• Polarizability: 18.567951 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212626

MP Biomedicals Rare Chemical collection