hexyl 2-sulfanylacetate

• ChemBase ID: 79783
• Molecular Formular: C8H16O2S
• Molecular Mass: 176.27644
• Monoisotopic Mass: 176.08710075
• SMILES: O=C(OCCCCCC)CS
• Canonical SMILES: CCCCCCOC(=O)CS
• InChI: InChI=1S/C8H16O2S/c1-2-3-4-5-6-10-8(9)7-11/h11H,2-7H2,1H3
• InChIKey: HTTYRACTMYJREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-sulfanylacetate
• IUPAC Traditional name: hexyl 2-sulfanylacetate
• Synonyms: (Hex-1-yl) 2-mercaptoacetate; (Hex-1-yl) 2-thioacetate

Database IDs

• MDL Number: MFCD00022089
• PubChem SID: 162044546
• PubChem CID: 88471

CALCULATED PROPERTIES

• Acid pKa: 9.32802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.36209
• LogD (pH = 7.4): 2.3574228
• Log P: 2.3621502
• Molar Refractivity: 48.3176 cm^3
• Polarizability: 19.290737 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant