2-(2,5-dimethyl-1H-pyrrol-1-yl)benzene-1-thiol

• ChemBase ID: 83913
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: n1(c2c(cccc2)S)c(ccc1C)C
• Canonical SMILES: Sc1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C12H13NS/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-8,14H,1-2H3
• InChIKey: OGEOJIHNOVMYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzene-1-thiol
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)benzenethiol
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenethiol

Database IDs

• MDL Number: MFCD01570704
• PubChem SID: 162071029
• PubChem CID: 2781107

CALCULATED PROPERTIES

• Acid pKa: 6.870479
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.659497
• LogD (pH = 7.4): 2.074582
• Log P: 2.6771
• Molar Refractivity: 74.1196 cm^3
• Polarizability: 24.950012 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true