4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile

C28H20F2N2S2 — CID 123752779

IUPAC4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
SMILES[H]/N=C(\C)c1ccc(-c2ccc(SCSc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C28H20F2N2S2/c1-18(32)20-6-8-22(9-7-20)26-13-11-24(15-28(26)30)34-17-33-23-10-12-25(27(29)14-23)21-4-2-19(16-31)3-5-21/h2-15,32H,17H2,1H3/b32-18+
InChIKeyKTUFXFREMRBMNV-KCSSXMTESA-N
MW486.61 g/mol
LogP8.40
Rot. Bonds7

About 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile

4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile (PubChem CID 123752779) has the molecular formula C28H20F2N2S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
PubChem CID123752779
Molecular FormulaC28H20F2N2S2
Molecular Weight486.61 g/mol
Exact Mass486.10
IUPAC Name4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
SMILES[H]/N=C(\C)c1ccc(-c2ccc(SCSc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C28H20F2N2S2/c1-18(32)20-6-8-22(9-7-20)26-13-11-24(15-28(26)30)34-17-33-23-10-12-25(27(29)14-23)21-4-2-19(16-31)3-5-21/h2-15,32H,17H2,1H3/b32-18+
InChIKeyKTUFXFREMRBMNV-KCSSXMTESA-N
XLogP8.40
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile (CID 123752779) is 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile is [H]/N=C(\C)c1ccc(-c2ccc(SCSc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile?
The InChIKey is KTUFXFREMRBMNV-KCSSXMTESA-N. The full InChI is InChI=1S/C28H20F2N2S2/c1-18(32)20-6-8-22(9-7-20)26-13-11-24(15-28(26)30)34-17-33-23-10-12-25(27(29)14-23)21-4-2-19(16-31)3-5-21/h2-15,32H,17H2,1H3/b32-18+.
What are the key properties of 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile?
4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile has a molecular weight of 486.61 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 123752779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).