2-amino-4-methylbenzene-1-thiol

• ChemBase ID: 258032
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: c1(c(ccc(c1)C)S)N
• Canonical SMILES: Cc1ccc(c(c1)N)S
• InChI: InChI=1S/C7H9NS/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
• InChIKey: QCLMTLDABHUUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylbenzene-1-thiol
• IUPAC Traditional name: 2-amino-4-methylbenzenethiol
• Synonyms: 2-amino-4-methylbenzene-1-thiol

Database IDs

• MDL Number: MFCD11635104
• PubChem SID: 164313942
• PubChem CID: 12199295

CALCULATED PROPERTIES

• Acid pKa: 6.901333
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7797906
• LogD (pH = 7.4): 1.2799864
• Log P: 1.7509484
• Molar Refractivity: 43.8094 cm^3
• Polarizability: 16.287043 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%