methyl 4-sulfanylbutanoate

• ChemBase ID: 273979
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(OC)CCCS
• Canonical SMILES: COC(=O)CCCS
• InChI: InChI=1S/C5H10O2S/c1-7-5(6)3-2-4-8/h8H,2-4H2,1H3
• InChIKey: YRIAPEVGKLRGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-sulfanylbutanoate
• IUPAC Traditional name: methyl 4-sulfanylbutanoate
• Synonyms: methyl 4-sulfanylbutanoate

Database IDs

• MDL Number: MFCD14642006
• PubChem SID: 164329889
• PubChem CID: 11332495

CALCULATED PROPERTIES

• Acid pKa: 10.19611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.88233554
• LogD (pH = 7.4): 0.8816996
• Log P: 0.88234365
• Molar Refractivity: 34.598 cm^3
• Polarizability: 13.779626 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%