1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione

C16H18F12N2S3 — CID 157362273

IUPAC1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c1=S
InChIInChI=1S/C16H18F12N2S3/c1-10(2,3)5-29-7(31)8(32)30(9(29)33)6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(4,17)18/h31-32H,5-6H2,1-4H3
InChIKeyHSJNJMXRZWMLBL-UHFFFAOYSA-N
MW562.51 g/mol
LogP7.47
Rot. Bonds8

About 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione

1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 157362273) has the molecular formula C16H18F12N2S3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID157362273
Molecular FormulaC16H18F12N2S3
Molecular Weight562.51 g/mol
Exact Mass562.04
IUPAC Name1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c1=S
InChIInChI=1S/C16H18F12N2S3/c1-10(2,3)5-29-7(31)8(32)30(9(29)33)6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(4,17)18/h31-32H,5-6H2,1-4H3
InChIKeyHSJNJMXRZWMLBL-UHFFFAOYSA-N
XLogP7.47
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.47
H-Bond Donors ≤ 52
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)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 157362273) is 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione is CC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)c1=S.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is HSJNJMXRZWMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F12N2S3/c1-10(2,3)5-29-7(31)8(32)30(9(29)33)6-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(4,17)18/h31-32H,5-6H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 562.51 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 157362273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).