2-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 10895
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: n1n(ccc1C)CCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCn1ccc(n1)C
• InChI: InChI=1S/C8H12N2O2S/c1-7-2-3-10(9-7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
• InChIKey: LJRBYTNIWDEEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(3-methylpyrazol-1-yl)ethyl]sulfanyl}acetic acid
• Synonyms: [2-(3-Methyl-pyrazol-1-yl)-ethylsulfanyl]-acetic acid

Database IDs

• CAS Number: 436088-31-2
• MDL Number: MFCD02223247
• PubChem SID: 160974202
• PubChem CID: 655803

CALCULATED PROPERTIES

• Acid pKa: 4.0791955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0156534
• LogD (pH = 7.4): -2.6646938
• Log P: 0.17709576
• Molar Refractivity: 62.911 cm^3
• Polarizability: 19.808954 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