1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione

C26H18F26N4S2 — CID 139050554

IUPAC1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
SMILESC=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.C=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/2C13H9F13N2S/c2*1-2-27-5-6-28(7(27)29)4-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2*2,5-6H,1,3-4H2
InChIKeyQRZQCCMEWQSQNY-UHFFFAOYSA-N
MW944.54 g/mol
LogP12.50
Rot. Bonds16

About 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione

1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione (PubChem CID 139050554) has the molecular formula C26H18F26N4S2 and a molecular weight of 944.54 g/mol. Its IUPAC name is 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione.

Molecular Properties

Compound Name1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
PubChem CID139050554
Molecular FormulaC26H18F26N4S2
Molecular Weight944.54 g/mol
Exact Mass944.06
IUPAC Name1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
SMILESC=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.C=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/2C13H9F13N2S/c2*1-2-27-5-6-28(7(27)29)4-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2*2,5-6H,1,3-4H2
InChIKeyQRZQCCMEWQSQNY-UHFFFAOYSA-N
XLogP12.50
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.54
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 158195347
1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
CID 158195350
6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione
CID 149369515
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
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CID 88655543
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
prop-2-enyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?
The IUPAC name of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione (CID 139050554) is 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione.
What is the SMILES notation for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?
The canonical SMILES for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione is C=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.C=Cn1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?
The InChIKey is QRZQCCMEWQSQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9F13N2S/c2*1-2-27-5-6-28(7(27)29)4-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2*2,5-6H,1,3-4H2.
What are the key properties of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione?
1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione has a molecular weight of 944.54 g/mol, XLogP of 12.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione is sourced from PubChem (CID 139050554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).