1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione

C16H14F16N2S3 — CID 159943955

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(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)C(C)(F)F)c1=S
InChIInChI=1S/C16H14F16N2S3/c1-5(2)34-7(36)6(35)33(8(34)37)4-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(3,17)18/h5,35-36H,4H2,1-3H3
InChIKeyQUQQEKIJWHGFDV-UHFFFAOYSA-N
MW634.47 g/mol
LogP8.28
Rot. Bonds10

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 159943955) has the molecular formula C16H14F16N2S3 and a molecular weight of 634.47 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID159943955
Molecular FormulaC16H14F16N2S3
Molecular Weight634.47 g/mol
Exact Mass634.01
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(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)C(C)(F)F)c1=S
InChIInChI=1S/C16H14F16N2S3/c1-5(2)34-7(36)6(35)33(8(34)37)4-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(3,17)18/h5,35-36H,4H2,1-3H3
InChIKeyQUQQEKIJWHGFDV-UHFFFAOYSA-N
XLogP8.28
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 58.28
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (CID 159943955) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is CC(C)n1c(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)C(C)(F)F)c1=S.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is QUQQEKIJWHGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F16N2S3/c1-5(2)34-7(36)6(35)33(8(34)37)4-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(3,17)18/h5,35-36H,4H2,1-3H3.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 634.47 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 159943955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).