2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 307064
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C10H12O2S/c1-9(2)6-10(9,8(11)12)7-4-3-5-13-7/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: PYCZYXYIEAWQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 915919-98-1
• MDL Number: MFCD08691517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8833451
• LogD (pH = 7.4): 0.10554131
• Log P: 2.7462163
• Molar Refractivity: 50.5525 cm^3
• Polarizability: 19.837656 Å^3
• Polar Surface Area: 37.3 Å^2