2-{[2-(5-methyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 12683
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1cc(n(n1)CCSCC(=O)O)C
• Canonical SMILES: OC(=O)CSCCn1nccc1C
• InChI: InChI=1S/C8H12N2O2S/c1-7-2-3-9-10(7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
• InChIKey: RYTBKHKAUWOJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-methyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(5-methylpyrazol-1-yl)ethyl]sulfanyl}acetic acid
• Synonyms: [2-(5-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid

Database IDs

• CAS Number: 436088-32-3
• MDL Number: MFCD02223248
• PubChem SID: 160975990
• PubChem CID: 3127257

CALCULATED PROPERTIES

• Acid pKa: 4.050667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9280922
• LogD (pH = 7.4): -2.5857193
• Log P: 0.40217733
• Molar Refractivity: 63.4692 cm^3
• Polarizability: 19.81022 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false