S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate

C10H4F5NO2S2 — CID 90944527

IUPACS-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate
SMILESO=C(CSC(=O)C=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NO2S2/c11-5-6(12)8(14)10(9(15)7(5)13)16-3(17)2-20-4(18)1-19/h1H,2H2,(H,16,17)
InChIKeyHEONVUZUDXICIH-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.58
Rot. Bonds4

About S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate

S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate (PubChem CID 90944527) has the molecular formula C10H4F5NO2S2 and a molecular weight of 329.27 g/mol. Its IUPAC name is S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate
PubChem CID90944527
Molecular FormulaC10H4F5NO2S2
Molecular Weight329.27 g/mol
Exact Mass328.96
IUPAC NameS-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate
SMILESO=C(CSC(=O)C=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NO2S2/c11-5-6(12)8(14)10(9(15)7(5)13)16-3(17)2-20-4(18)1-19/h1H,2H2,(H,16,17)
InChIKeyHEONVUZUDXICIH-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate?
The IUPAC name of S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate (CID 90944527) is S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate.
What is the SMILES notation for S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate?
The canonical SMILES for S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate is O=C(CSC(=O)C=S)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate?
The InChIKey is HEONVUZUDXICIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO2S2/c11-5-6(12)8(14)10(9(15)7(5)13)16-3(17)2-20-4(18)1-19/h1H,2H2,(H,16,17).
What are the key properties of S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate?
S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate has a molecular weight of 329.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-sulfanylideneethanethioate is sourced from PubChem (CID 90944527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).