ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium

C20H26FS+ — CID 142377180

IUPACethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium
SMILESC=C(F)/C=C\C(=C)[S+](/C(C)=C/C=C\C)c1ccccc1.CC
InChIInChI=1S/C18H20FS.C2H6/c1-5-6-10-16(3)20(17(4)14-13-15(2)19)18-11-8-7-9-12-18;1-2/h5-14H,2,4H2,1,3H3;1-2H3/q+1;/b6-5-,14-13-,16-10+;
InChIKeyYTAGRLLVXMIONK-LRRHWMPJSA-N
MW317.49 g/mol
LogP6.72
Rot. Bonds6

About ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium

ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium (PubChem CID 142377180) has the molecular formula C20H26FS+ and a molecular weight of 317.49 g/mol. Its IUPAC name is ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium.

Molecular Properties

Compound Nameethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium
PubChem CID142377180
Molecular FormulaC20H26FS+
Molecular Weight317.49 g/mol
Exact Mass317.17
IUPAC Nameethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium
SMILESC=C(F)/C=C\C(=C)[S+](/C(C)=C/C=C\C)c1ccccc1.CC
InChIInChI=1S/C18H20FS.C2H6/c1-5-6-10-16(3)20(17(4)14-13-15(2)19)18-11-8-7-9-12-18;1-2/h5-14H,2,4H2,1,3H3;1-2H3/q+1;/b6-5-,14-13-,16-10+;
InChIKeyYTAGRLLVXMIONK-LRRHWMPJSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium
CID 143451215
ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene;toluene
CID 144678741
ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
CID 142555461
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
methyl-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-phenylphosphane
CID 143802887
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
CID 138738643
ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol
CID 142853593
ethane;ethene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[(2E)-penta-2,4-dien-2-yl]aniline;propane
CID 144687223
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
(2E,4Z,6Z)-4-phenylocta-2,4,6-trien-3-amine
CID 167165568
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161

Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium?
The IUPAC name of ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium (CID 142377180) is ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium.
What is the SMILES notation for ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium?
The canonical SMILES for ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium is C=C(F)/C=C\C(=C)[S+](/C(C)=C/C=C\C)c1ccccc1.CC.
What is the InChIKey of ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium?
The InChIKey is YTAGRLLVXMIONK-LRRHWMPJSA-N. The full InChI is InChI=1S/C18H20FS.C2H6/c1-5-6-10-16(3)20(17(4)14-13-15(2)19)18-11-8-7-9-12-18;1-2/h5-14H,2,4H2,1,3H3;1-2H3/q+1;/b6-5-,14-13-,16-10+;.
What are the key properties of ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium?
ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium has a molecular weight of 317.49 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-[(2E,4Z)-hexa-2,4-dien-2-yl]-phenylsulfanium is sourced from PubChem (CID 142377180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).