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

C15H18F10N2S3 — CID 157362271

IUPAC1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-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(C)(F)F)c1=S
InChIInChI=1S/C15H18F10N2S3/c1-10(2,3)5-26-7(28)8(29)27(9(26)30)6-12(18,19)14(22,23)15(24,25)13(20,21)11(4,16)17/h28-29H,5-6H2,1-4H3
InChIKeyARKBJXVIJIFCCJ-UHFFFAOYSA-N
MW512.50 g/mol
LogP6.84
Rot. Bonds7

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

1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 157362271) has the molecular formula C15H18F10N2S3 and a molecular weight of 512.50 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID157362271
Molecular FormulaC15H18F10N2S3
Molecular Weight512.50 g/mol
Exact Mass512.05
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-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(C)(F)F)c1=S
InChIInChI=1S/C15H18F10N2S3/c1-10(2,3)5-26-7(28)8(29)27(9(26)30)6-12(18,19)14(22,23)15(24,25)13(20,21)11(4,16)17/h28-29H,5-6H2,1-4H3
InChIKeyARKBJXVIJIFCCJ-UHFFFAOYSA-N
XLogP6.84
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.84
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-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 157362271) is 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-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(C)(F)F)c1=S.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is ARKBJXVIJIFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F10N2S3/c1-10(2,3)5-26-7(28)8(29)27(9(26)30)6-12(18,19)14(22,23)15(24,25)13(20,21)11(4,16)17/h28-29H,5-6H2,1-4H3.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 512.50 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6-decafluoroheptyl)-3-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 157362271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).