2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 307088
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C1(C(C1)(C)C)(c1c(ccs1)C)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1sccc1C
• InChI: InChI=1S/C11H14O2S/c1-7-4-5-14-8(7)11(9(12)13)6-10(11,2)3/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: MBENFHWSVWYQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 915924-20-8
• MDL Number: MFCD08691521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5776632
• LogD (pH = 7.4): 0.81410944
• Log P: 3.2596378
• Molar Refractivity: 55.5937 cm^3
• Polarizability: 21.589283 Å^3
• Polar Surface Area: 37.3 Å^2