methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

• ChemBase ID: 283904
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: C1(CC1)(CC(=O)OC)CS
• Canonical SMILES: SCC1(CC1)CC(=O)OC
• InChI: InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3
• InChIKey: JRHLVNAWLWIHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• IUPAC Traditional name: methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• Synonyms: methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

Database IDs

• MDL Number: MFCD09832879
• PubChem SID: 180669435
• PubChem CID: 15288152

CALCULATED PROPERTIES

• Acid pKa: 10.139819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1615821
• LogD (pH = 7.4): 1.1608584
• Log P: 1.1615914
• Molar Refractivity: 41.6655 cm^3
• Polarizability: 16.729198 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%