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

C11H6F14N2S3 — CID 140638789

IUPAC1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C11H6F14N2S3/c12-6(13,8(16,17)10(20,21)22)1-26-3(28)4(29)27(5(26)30)2-7(14,15)9(18,19)11(23,24)25/h28-29H,1-2H2
InChIKeyXYEYUEGGWPVJKN-UHFFFAOYSA-N
MW528.36 g/mol
LogP6.26
Rot. Bonds6

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

1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638789) has the molecular formula C11H6F14N2S3 and a molecular weight of 528.36 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638789
Molecular FormulaC11H6F14N2S3
Molecular Weight528.36 g/mol
Exact Mass527.95
IUPAC Name1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C11H6F14N2S3/c12-6(13,8(16,17)10(20,21)22)1-26-3(28)4(29)27(5(26)30)2-7(14,15)9(18,19)11(23,24)25/h28-29H,1-2H2
InChIKeyXYEYUEGGWPVJKN-UHFFFAOYSA-N
XLogP6.26
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 56.26
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(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638789) is 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is XYEYUEGGWPVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F14N2S3/c12-6(13,8(16,17)10(20,21)22)1-26-3(28)4(29)27(5(26)30)2-7(14,15)9(18,19)11(23,24)25/h28-29H,1-2H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 528.36 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).