1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione

C11H11F9N2S3 — CID 140638802

IUPAC1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C11H11F9N2S3/c1-4(2)22-6(24)5(23)21(7(22)25)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h4,23-24H,3H2,1-2H3
InChIKeyPSAJCOACDFGNTP-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.65
Rot. Bonds5

About 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione

1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638802) has the molecular formula C11H11F9N2S3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638802
Molecular FormulaC11H11F9N2S3
Molecular Weight438.41 g/mol
Exact Mass437.99
IUPAC Name1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C11H11F9N2S3/c1-4(2)22-6(24)5(23)21(7(22)25)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h4,23-24H,3H2,1-2H3
InChIKeyPSAJCOACDFGNTP-UHFFFAOYSA-N
XLogP5.65
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.65
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-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638802) is 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is CC(C)n1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is PSAJCOACDFGNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9N2S3/c1-4(2)22-6(24)5(23)21(7(22)25)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h4,23-24H,3H2,1-2H3.
What are the key properties of 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 438.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).