1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione

C15H10F18N2S3 — CID 140638775

IUPAC1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C15H10F18N2S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h36-37H,1-4H2
InChIKeyNKWYYMDSBXDZIJ-UHFFFAOYSA-N
MW656.42 g/mol
LogP8.31
Rot. Bonds10

About 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione

1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638775) has the molecular formula C15H10F18N2S3 and a molecular weight of 656.42 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638775
Molecular FormulaC15H10F18N2S3
Molecular Weight656.42 g/mol
Exact Mass655.97
IUPAC Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C15H10F18N2S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h36-37H,1-4H2
InChIKeyNKWYYMDSBXDZIJ-UHFFFAOYSA-N
XLogP8.31
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.42
LogP ≤ 58.31
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(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638775) is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is NKWYYMDSBXDZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F18N2S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33/h36-37H,1-4H2.
What are the key properties of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 656.42 g/mol, XLogP of 8.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).