3-sulfanylhexyl acetate

• ChemBase ID: 89998
• Molecular Formular: C8H16O2S
• Molecular Mass: 176.27644
• Monoisotopic Mass: 176.08710075
• SMILES: O(CCC(CCC)S)C(=O)C
• Canonical SMILES: CCCC(CCOC(=O)C)S
• InChI: InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
• InChIKey: JUCARGIKESIVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylhexyl acetate
• IUPAC Traditional name: 3-sulfanylhexyl acetate
• Synonyms: 3-Mercaptohex-1-yl acetate; 3-Sulphanylhexyl acetate; 3-Thiohex-1-yl acetate 95%

Database IDs

• CAS Number: 136954-20-6
• MDL Number: MFCD00792516
• PubChem SID: 162076853
• PubChem CID: 518810

CALCULATED PROPERTIES

• Acid pKa: 10.046145
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8236521
• LogD (pH = 7.4): 1.8227544
• Log P: 1.8236636
• Molar Refractivity: 48.1921 cm^3
• Polarizability: 19.288528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive