1-(1,3-benzothiazol-2-yl)-3-(methylsulfanyl)propan-1-amine hydrochloride

• ChemBase ID: 252016
• Molecular Formular: C11H15ClN2S2
• Molecular Mass: 274.8332
• Monoisotopic Mass: 274.03651817
• SMILES: n1c(sc2c1cccc2)C(N)CCSC.Cl
• Canonical SMILES: CSCCC(c1nc2c(s1)cccc2)N.Cl
• InChI: InChI=1S/C11H14N2S2.ClH/c1-14-7-6-8(12)11-13-9-4-2-3-5-10(9)15-11;/h2-5,8H,6-7,12H2,1H3;1H
• InChIKey: SFGYNNRXESXFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-3-(methylsulfanyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-3-(methylsulfanyl)propan-1-amine hydrochloride
• Synonyms: 1-(1,3-benzothiazol-2-yl)-3-(methylthio)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07847851
• PubChem SID: 164307926
• PubChem CID: 16286961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12786242
• LogD (pH = 7.4): 1.8212683
• Log P: 2.5325992
• Molar Refractivity: 66.5117 cm^3
• Polarizability: 27.594835 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%
• Salt Data: HCl