methyl 3-sulfanylbutanoate

• ChemBase ID: 275453
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(CC(S)C)OC
• Canonical SMILES: COC(=O)CC(S)C
• InChI: InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3
• InChIKey: BHDKXXOGPCSBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfanylbutanoate
• IUPAC Traditional name: methyl 3-sulfanylbutanoate
• Synonyms: methyl 3-sulfanylbutanoate

Database IDs

• MDL Number: MFCD03005234
• PubChem SID: 164331363
• PubChem CID: 9898836

CALCULATED PROPERTIES

• Acid pKa: 10.005973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9064669
• LogD (pH = 7.4): 0.90548223
• Log P: 0.9064795
• Molar Refractivity: 34.311 cm^3
• Polarizability: 13.78075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%