butyl 2-sulfanylacetate

• ChemBase ID: 109587
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: CCCCOC(=O)CS
• Canonical SMILES: CCCCOC(=O)CS
• InChI: InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
• InChIKey: SKGVGRLWZVRZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-sulfanylacetate
• IUPAC Traditional name: butyl 2-sulfanylacetate
• Synonyms: n-BUTYL THIOGLYCOLATE

Database IDs

• CAS Number: 10047-28-6
• EC Number: 233-156-5
• PubChem SID: 162095152
• PubChem CID: 82321

CALCULATED PROPERTIES

• Acid pKa: 9.32802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4729528
• LogD (pH = 7.4): 1.4682856
• Log P: 1.4730128
• Molar Refractivity: 39.1156 cm^3
• Polarizability: 15.616599 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211688

MP Biomedicals Rare Chemical collection