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

C12H13F9N2S3 — CID 140638784

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C12H13F9N2S3/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5,24-25H,3-4H2,1-2H3
InChIKeyPJXUUQUWFPMQHO-UHFFFAOYSA-N
MW452.43 g/mol
LogP6.04
Rot. Bonds6

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

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638784) has the molecular formula C12H13F9N2S3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638784
Molecular FormulaC12H13F9N2S3
Molecular Weight452.43 g/mol
Exact Mass452.01
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)n1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C12H13F9N2S3/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5,24-25H,3-4H2,1-2H3
InChIKeyPJXUUQUWFPMQHO-UHFFFAOYSA-N
XLogP6.04
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.04
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638784) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is CC(C)n1c(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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is PJXUUQUWFPMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F9N2S3/c1-5(2)23-7(25)6(24)22(8(23)26)4-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h5,24-25H,3-4H2,1-2H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 452.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).