1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione

C13H10F14N2S3 — CID 140638777

IUPAC1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C13H10F14N2S3/c14-8(15,10(18,19)12(22,23)24)1-3-28-5(30)6(31)29(7(28)32)4-2-9(16,17)11(20,21)13(25,26)27/h30-31H,1-4H2
InChIKeyJQGAIWQVXKARGJ-UHFFFAOYSA-N
MW556.41 g/mol
LogP7.04
Rot. Bonds8

About 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione

1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638777) has the molecular formula C13H10F14N2S3 and a molecular weight of 556.41 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638777
Molecular FormulaC13H10F14N2S3
Molecular Weight556.41 g/mol
Exact Mass555.98
IUPAC Name1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C13H10F14N2S3/c14-8(15,10(18,19)12(22,23)24)1-3-28-5(30)6(31)29(7(28)32)4-2-9(16,17)11(20,21)13(25,26)27/h30-31H,1-4H2
InChIKeyJQGAIWQVXKARGJ-UHFFFAOYSA-N
XLogP7.04
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 57.04
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 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638777) is 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is JQGAIWQVXKARGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F14N2S3/c14-8(15,10(18,19)12(22,23)24)1-3-28-5(30)6(31)29(7(28)32)4-2-9(16,17)11(20,21)13(25,26)27/h30-31H,1-4H2.
What are the key properties of 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 556.41 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,5-heptafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).