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

C13H6F18N2S3 — CID 140638773

IUPAC1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C13H6F18N2S3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-32-3(34)4(35)33(5(32)36)2-7(16,17)9(20,21)11(24,25)13(29,30)31/h34-35H,1-2H2
InChIKeyLXCSWQAVMWPLIL-UHFFFAOYSA-N
MW628.37 g/mol
LogP7.53
Rot. Bonds8

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

1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638773) has the molecular formula C13H6F18N2S3 and a molecular weight of 628.37 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638773
Molecular FormulaC13H6F18N2S3
Molecular Weight628.37 g/mol
Exact Mass627.94
IUPAC Name1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C13H6F18N2S3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-32-3(34)4(35)33(5(32)36)2-7(16,17)9(20,21)11(24,25)13(29,30)31/h34-35H,1-2H2
InChIKeyLXCSWQAVMWPLIL-UHFFFAOYSA-N
XLogP7.53
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.37
LogP ≤ 57.53
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(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638773) is 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is LXCSWQAVMWPLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F18N2S3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-32-3(34)4(35)33(5(32)36)2-7(16,17)9(20,21)11(24,25)13(29,30)31/h34-35H,1-2H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 628.37 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).