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

C14H15F11N2S3 — CID 157362270

IUPAC1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)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)F)c1=S
InChIInChI=1S/C14H15F11N2S3/c1-9(2,3)4-26-6(28)7(29)27(8(26)30)5-10(15,16)11(17,18)12(19,20)13(21,22)14(23,24)25/h28-29H,4-5H2,1-3H3
InChIKeyFSCHGQHIPUWLPY-UHFFFAOYSA-N
MW516.47 g/mol
LogP6.75
Rot. Bonds6

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

1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione (PubChem CID 157362270) has the molecular formula C14H15F11N2S3 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione
PubChem CID157362270
Molecular FormulaC14H15F11N2S3
Molecular Weight516.47 g/mol
Exact Mass516.02
IUPAC Name1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)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)F)c1=S
InChIInChI=1S/C14H15F11N2S3/c1-9(2,3)4-26-6(28)7(29)27(8(26)30)5-10(15,16)11(17,18)12(19,20)13(21,22)14(23,24)25/h28-29H,4-5H2,1-3H3
InChIKeyFSCHGQHIPUWLPY-UHFFFAOYSA-N
XLogP6.75
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.75
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)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione (CID 157362270) is 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)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)F)c1=S.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione?
The InChIKey is FSCHGQHIPUWLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F11N2S3/c1-9(2,3)4-26-6(28)7(29)27(8(26)30)5-10(15,16)11(17,18)12(19,20)13(21,22)14(23,24)25/h28-29H,4-5H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione?
1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione has a molecular weight of 516.47 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)imidazole-2-thione is sourced from PubChem (CID 157362270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).