4-[1-amino-3-(methylsulfanyl)propyl]hepta-1,6-dien-4-ol

• ChemBase ID: 11260
• Molecular Formular: C11H21NOS
• Molecular Mass: 215.35554
• Monoisotopic Mass: 215.1343853
• SMILES: C=CCC(CC=C)(O)C(CCSC)N
• Canonical SMILES: CSCCC(C(CC=C)(CC=C)O)N
• InChI: InChI=1S/C11H21NOS/c1-4-7-11(13,8-5-2)10(12)6-9-14-3/h4-5,10,13H,1-2,6-9,12H2,3H3
• InChIKey: IASBFWGOKYWONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-amino-3-(methylsulfanyl)propyl]hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-[1-amino-3-(methylsulfanyl)propyl]hepta-1,6-dien-4-ol
• Synonyms: 4-(1-Amino-3-methylsulfanyl-propyl)-hepta-1,6-dien-4-ol

Database IDs

• CAS Number: 315249-26-4
• MDL Number: MFCD02105248
• PubChem SID: 160974567
• PubChem CID: 3138070

CALCULATED PROPERTIES

• Acid pKa: 14.077889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.238879
• LogD (pH = 7.4): -0.61051416
• Log P: 1.7758003
• Molar Refractivity: 65.1138 cm^3
• Polarizability: 25.729868 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false