(E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine

C22H39F3N2OS — CID 102079963

About (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine

(E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine (PubChem CID 102079963) has the molecular formula C22H39F3N2OS and a molecular weight of 436.63 g/mol. Its IUPAC name is (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine.

Molecular Properties

• Compound Name: (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
• PubChem CID: 102079963
• Molecular Formula: C22H39F3N2OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.27
• IUPAC Name: (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
• SMILES: CC/C=C\CCCCCCCCS[C@@H](C)/C(=N/N1CCC[C@@H]1COC)C(F)(F)F
• InChI: InChI=1S/C22H39F3N2OS/c1-4-5-6-7-8-9-10-11-12-13-17-29-19(2)21(22(23,24)25)26-27-16-14-15-20(27)18-28-3/h5-6,19-20H,4,7-18H2,1-3H3/b6-5-,26-21-/t19-,20+/m0/s1
• InChIKey: JLZAFRYUZSJZNV-ZKIIEJFNSA-N
• XLogP: 6.83
• TPSA: 24.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine?

The IUPAC name of (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine (CID 102079963) is (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine.

What is the SMILES notation for (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine?

The canonical SMILES for (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine is CC/C=C\CCCCCCCCS[C@@H](C)/C(=N/N1CCC[C@@H]1COC)C(F)(F)F.

What is the InChIKey of (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine?

The InChIKey is JLZAFRYUZSJZNV-ZKIIEJFNSA-N. The full InChI is InChI=1S/C22H39F3N2OS/c1-4-5-6-7-8-9-10-11-12-13-17-29-19(2)21(22(23,24)25)26-27-16-14-15-20(27)18-28-3/h5-6,19-20H,4,7-18H2,1-3H3/b6-5-,26-21-/t19-,20+/m0/s1.

What are the key properties of (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine?

(E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine has a molecular weight of 436.63 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoro-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine is sourced from PubChem (CID 102079963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).