[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite

C15H18FN2S+ — CID 142091423

IUPAC[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
SMILESC=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21
InChIInChI=1S/C15H18FN2S/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16/h4-10,12,15H,1-2,11H2,3H3/q+1/b8-6-,13-7+
InChIKeyXYRCLFKKPZNAMY-WNDPTYLVSA-N
MW277.39 g/mol
LogP3.74
Rot. Bonds5

About [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite

[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite (PubChem CID 142091423) has the molecular formula C15H18FN2S+ and a molecular weight of 277.39 g/mol. Its IUPAC name is [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
PubChem CID142091423
Molecular FormulaC15H18FN2S+
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
SMILESC=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21
InChIInChI=1S/C15H18FN2S/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16/h4-10,12,15H,1-2,11H2,3H3/q+1/b8-6-,13-7+
InChIKeyXYRCLFKKPZNAMY-WNDPTYLVSA-N
XLogP3.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite with MolForge

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Related Compounds

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1-Methyl-2-[3-(1-methylimidazol-2-yl)cyclohex-3-en-1-yl]imidazole
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1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole
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1-Methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium
CID 139572058
ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
CID 142091422

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The IUPAC name of [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite (CID 142091423) is [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite.
What is the SMILES notation for [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The canonical SMILES for [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite is C=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21.
What is the InChIKey of [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The InChIKey is XYRCLFKKPZNAMY-WNDPTYLVSA-N. The full InChI is InChI=1S/C15H18FN2S/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16/h4-10,12,15H,1-2,11H2,3H3/q+1/b8-6-,13-7+.
What are the key properties of [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite has a molecular weight of 277.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite is sourced from PubChem (CID 142091423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).