3-[(2-methylpropyl)sulfanyl]propan-1-amine

• ChemBase ID: 242822
• Molecular Formular: C7H17NS
• Molecular Mass: 147.28158
• Monoisotopic Mass: 147.10817055
• SMILES: S(CCCN)CC(C)C
• Canonical SMILES: NCCCSCC(C)C
• InChI: InChI=1S/C7H17NS/c1-7(2)6-9-5-3-4-8/h7H,3-6,8H2,1-2H3
• InChIKey: OICZXFJBNPABFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692810
• PubChem SID: 164298732
• PubChem CID: 43084643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5001653
• LogD (pH = 7.4): -1.0655092
• Log P: 1.5233027
• Molar Refractivity: 45.5495 cm^3
• Polarizability: 18.232738 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%