1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione

C15H19F9N2S3 — CID 163575098

IUPAC1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione
SMILESCSc1c(S)n(CC(C)(C)C)c(=S)n1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F9N2S3/c1-11(2,3)7-26-8(27)9(29-4)25(10(26)28)6-5-12(16,17)13(18,19)14(20,21)15(22,23)24/h27H,5-7H2,1-4H3
InChIKeyGCTSGWGXUMGMKA-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.93
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione

1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione (PubChem CID 163575098) has the molecular formula C15H19F9N2S3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione
PubChem CID163575098
Molecular FormulaC15H19F9N2S3
Molecular Weight494.51 g/mol
Exact Mass494.06
IUPAC Name1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione
SMILESCSc1c(S)n(CC(C)(C)C)c(=S)n1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F9N2S3/c1-11(2,3)7-26-8(27)9(29-4)25(10(26)28)6-5-12(16,17)13(18,19)14(20,21)15(22,23)24/h27H,5-7H2,1-4H3
InChIKeyGCTSGWGXUMGMKA-UHFFFAOYSA-N
XLogP6.93
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione (CID 163575098) is 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione is CSc1c(S)n(CC(C)(C)C)c(=S)n1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione?
The InChIKey is GCTSGWGXUMGMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F9N2S3/c1-11(2,3)7-26-8(27)9(29-4)25(10(26)28)6-5-12(16,17)13(18,19)14(20,21)15(22,23)24/h27H,5-7H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione?
1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione has a molecular weight of 494.51 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione is sourced from PubChem (CID 163575098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).