1-(phenylsulfanyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 242174
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: C1(C(=O)O)(CC1)Sc1ccccc1
• Canonical SMILES: OC(=O)C1(CC1)Sc1ccccc1
• InChI: InChI=1S/C10H10O2S/c11-9(12)10(6-7-10)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: SQWFYQUQRYDWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylsulfanyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(phenylsulfanyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(phenylsulfanyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19301916
• PubChem SID: 164298084
• PubChem CID: 12465227

CALCULATED PROPERTIES

• Acid pKa: 4.0268297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9780834
• LogD (pH = 7.4): -0.68165535
• Log P: 2.461824
• Molar Refractivity: 52.3001 cm^3
• Polarizability: 20.523119 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%