(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine

C22H34FNS — CID 145023882

About (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine

(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine (PubChem CID 145023882) has the molecular formula C22H34FNS and a molecular weight of 363.59 g/mol. Its IUPAC name is (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine.

Molecular Properties

• Compound Name: (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine
• PubChem CID: 145023882
• Molecular Formula: C22H34FNS
• Molecular Weight: 363.59 g/mol
• Exact Mass: 363.24
• IUPAC Name: (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine
• SMILES: C=C(/C=C\C(=C/C)\C(C)=C\SC(=C)C(C)(C)F)C(=C)NCC(C)CC
• InChI: InChI=1S/C22H34FNS/c1-10-16(3)14-24-19(6)17(4)12-13-21(11-2)18(5)15-25-20(7)22(8,9)23/h11-13,15-16,24H,4,6-7,10,14H2,1-3,5,8-9H3/b13-12-,18-15+,21-11+
• InChIKey: FWWGUPYSJGBITO-JDIJKGIQSA-N
• XLogP: 7.09
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine?

The IUPAC name of (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine (CID 145023882) is (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine.

What is the SMILES notation for (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine?

The canonical SMILES for (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine is C=C(/C=C\C(=C/C)\C(C)=C\SC(=C)C(C)(C)F)C(=C)NCC(C)CC.

What is the InChIKey of (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine?

The InChIKey is FWWGUPYSJGBITO-JDIJKGIQSA-N. The full InChI is InChI=1S/C22H34FNS/c1-10-16(3)14-24-19(6)17(4)12-13-21(11-2)18(5)15-25-20(7)22(8,9)23/h11-13,15-16,24H,4,6-7,10,14H2,1-3,5,8-9H3/b13-12-,18-15+,21-11+.

What are the key properties of (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine?

(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine has a molecular weight of 363.59 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine is sourced from PubChem (CID 145023882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).