2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole

C17H14F7N3O2S2 — CID 14721626

IUPAC2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole
SMILESCc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12
InChIInChI=1S/C17H14F7N3O2S2/c1-8-12-13(9(2)30-8)27-14(26-12)31(28)6-10-5-11(3-4-25-10)29-7-15(18,19)16(20,21)17(22,23)24/h3-5H,6-7H2,1-2H3,(H,26,27)
InChIKeyVBXAKCZIQVITSV-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.16
Rot. Bonds7

About 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole

2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole (PubChem CID 14721626) has the molecular formula C17H14F7N3O2S2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole
PubChem CID14721626
Molecular FormulaC17H14F7N3O2S2
Molecular Weight489.44 g/mol
Exact Mass489.04
IUPAC Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole
SMILESCc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12
InChIInChI=1S/C17H14F7N3O2S2/c1-8-12-13(9(2)30-8)27-14(26-12)31(28)6-10-5-11(3-4-25-10)29-7-15(18,19)16(20,21)17(22,23)24/h3-5H,6-7H2,1-2H3,(H,26,27)
InChIKeyVBXAKCZIQVITSV-UHFFFAOYSA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole (CID 14721626) is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole is Cc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12.
What is the InChIKey of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole?
The InChIKey is VBXAKCZIQVITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F7N3O2S2/c1-8-12-13(9(2)30-8)27-14(26-12)31(28)6-10-5-11(3-4-25-10)29-7-15(18,19)16(20,21)17(22,23)24/h3-5H,6-7H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole?
2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole has a molecular weight of 489.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfinyl]-4,6-dimethyl-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14721626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).