2-methylbutanoic acid; 6-methyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 28111
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c1(nc2c([nH]1)cc(cc2)C)S.C(=O)(C(C)CC)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)S.CCC(C(=O)O)C
• InChI: InChI=1S/C8H8N2S.C5H10O2/c1-5-2-3-6-7(4-5)10-8(11)9-6;1-3-4(2)5(6)7/h2-4H,1H3,(H2,9,10,11);4H,3H2,1-2H3,(H,6,7)
• InChIKey: SXXXWJDXUIJRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutanoic acid; 6-methyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 2-methylbutyric acid; 5-methyl-3H-1,3-benzodiazole-2-thiol
• Synonyms: 2-Methylbutanoic acid compound with 6-methyl-1H-benzimidazole-2-thiol (1:1)

Database IDs

• MDL Number: MFCD06245067
• PubChem SID: 160991418
• PubChem CID: 2772421

CALCULATED PROPERTIES

• Acid pKa: 8.289775
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4964085
• LogD (pH = 7.4): 2.4991076
• Log P: 2.5503826
• Molar Refractivity: 47.4928 cm^3
• Polarizability: 19.505167 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false