3-[(dimethylamino)methyl]benzene-1-thiol hydrochloride

• ChemBase ID: 55674
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c1(CN(C)C)cc(S)ccc1.Cl
• Canonical SMILES: CN(Cc1cccc(c1)S)C.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-10(2)7-8-4-3-5-9(11)6-8;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: RTOSVXZMZSRWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]benzene-1-thiol hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]benzenethiol hydrochloride
• Synonyms: 3-[(Dimethylamino)methyl]benzenethiol hydrochloride

Database IDs

• MDL Number: MFCD18071336
• PubChem SID: 162060437
• PubChem CID: 56773694

CALCULATED PROPERTIES

• Acid pKa: 6.109631
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.581827
• LogD (pH = 7.4): 1.2589628
• Log P: 1.2648754
• Molar Refractivity: 52.6105 cm^3
• Polarizability: 20.457527 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false