(1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine

• ChemBase ID: 280378
• Molecular Formular: C11H15N3S
• Molecular Mass: 221.3219
• Monoisotopic Mass: 221.0986685
• SMILES: n1c([nH]c2c1cccc2)[C@@H](N)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C11H15N3S/c1-15-7-6-8(12)11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3,(H,13,14)/t8-/m0/s1
• InChIKey: WWNOVKZOKFLYAF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine
• IUPAC Traditional name: (1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine
• Synonyms: (1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propan-1-amine

Database IDs

• MDL Number: MFCD09863481
• PubChem SID: 180665909
• PubChem CID: 1979856

CALCULATED PROPERTIES

• Acid pKa: 11.4106865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97298473
• LogD (pH = 7.4): 0.65766996
• Log P: 1.6786315
• Molar Refractivity: 64.3515 cm^3
• Polarizability: 26.641178 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%