1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione

C19H6F30N2S3 — CID 148672843

IUPAC1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C19H6F30N2S3/c20-6(21,8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)46)1-50-3(52)4(53)51(5(50)54)2-7(22,23)9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(47,48)49/h52-53H,1-2H2
InChIKeyNQBFJSWOTKHMJS-UHFFFAOYSA-N
MW928.41 g/mol
LogP11.34
Rot. Bonds14

About 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione

1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 148672843) has the molecular formula C19H6F30N2S3 and a molecular weight of 928.41 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID148672843
Molecular FormulaC19H6F30N2S3
Molecular Weight928.41 g/mol
Exact Mass927.92
IUPAC Name1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C19H6F30N2S3/c20-6(21,8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)46)1-50-3(52)4(53)51(5(50)54)2-7(22,23)9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(47,48)49/h52-53H,1-2H2
InChIKeyNQBFJSWOTKHMJS-UHFFFAOYSA-N
XLogP11.34
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.41
LogP ≤ 511.34
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'}

Analyze 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione with MolForge

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Related Compounds

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CID 140638789
CID 140638794
CID 140638794
CID 140638800
CID 140638800
CID 157362270
CID 157362270
CID 157362271
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CID 157362272
CID 157362272
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CID 157362274
CID 157362274

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 148672843) is 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is NQBFJSWOTKHMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F30N2S3/c20-6(21,8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)46)1-50-3(52)4(53)51(5(50)54)2-7(22,23)9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(47,48)49/h52-53H,1-2H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 928.41 g/mol, XLogP of 11.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 148672843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).