S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C24H10F5NO3S — CID 10184718

About S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 10184718) has the molecular formula C24H10F5NO3S and a molecular weight of 487.41 g/mol. Its IUPAC name is S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

• Compound Name: S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
• PubChem CID: 10184718
• Molecular Formula: C24H10F5NO3S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 487.03
• IUPAC Name: S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
• SMILES: CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H10F5NO3S/c1-13(31)34-17-9-4-14(5-10-17)2-7-16-8-3-15(12-19(16)30(32)33)6-11-18-20(25)22(27)24(29)23(28)21(18)26/h3-5,8-10,12H,1H3
• InChIKey: KYGMNXPYRAKAHS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 60.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?

The IUPAC name of S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (CID 10184718) is S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

What is the SMILES notation for S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?

The canonical SMILES for S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)cc2[N+](=O)[O-])cc1.

What is the InChIKey of S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?

The InChIKey is KYGMNXPYRAKAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10F5NO3S/c1-13(31)34-17-9-4-14(5-10-17)2-7-16-8-3-15(12-19(16)30(32)33)6-11-18-20(25)22(27)24(29)23(28)21(18)26/h3-5,8-10,12H,1H3.

What are the key properties of S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?

S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 487.41 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10184718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).