2-[(3-aminopropyl)sulfanyl]-1,3-thiazole

• ChemBase ID: 274244
• Molecular Formular: C6H10N2S2
• Molecular Mass: 174.287
• Monoisotopic Mass: 174.02854033
• SMILES: c1(nccs1)SCCCN
• Canonical SMILES: NCCCSc1nccs1
• InChI: InChI=1S/C6H10N2S2/c7-2-1-4-9-6-8-3-5-10-6/h3,5H,1-2,4,7H2
• InChIKey: XTATWIACDWQSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)sulfanyl]-1,3-thiazole
• IUPAC Traditional name: 2-[(3-aminopropyl)sulfanyl]-1,3-thiazole
• Synonyms: 2-[(3-aminopropyl)sulfanyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD14694533
• PubChem SID: 164330154
• PubChem CID: 12923406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9198159
• LogD (pH = 7.4): -1.4848496
• Log P: 1.1037037
• Molar Refractivity: 46.363 cm^3
• Polarizability: 18.23341 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%