1-azido-3-[(2-methylpropyl)sulfanyl]propane

• ChemBase ID: 242571
• Molecular Formular: C7H15N3S
• Molecular Mass: 173.2791
• Monoisotopic Mass: 173.0986685
• SMILES: [N+](=[N-])=NCCCSCC(C)C
• Canonical SMILES: [N-]=[N+]=NCCCSCC(C)C
• InChI: InChI=1S/C7H15N3S/c1-7(2)6-11-5-3-4-9-10-8/h7H,3-6H2,1-2H3
• InChIKey: JCASRBPJNPLSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-[(2-methylpropyl)sulfanyl]propane
• IUPAC Traditional name: 1-azido-3-[(2-methylpropyl)sulfanyl]propane
• Synonyms: 1-azido-3-[(2-methylpropyl)sulfanyl]propane

Database IDs

• MDL Number: MFCD14658620
• PubChem SID: 164298481
• PubChem CID: 61397120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3364832
• LogD (pH = 7.4): 2.3364832
• Log P: 2.4505289
• Molar Refractivity: 50.1845 cm^3
• Polarizability: 18.941797 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%