ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate

C15H14Cl3N3O2S — CID 174799305

IUPACethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate
SMILESCCCC(S)(Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N)C(=O)OCC
InChIInChI=1S/C15H14Cl3N3O2S/c1-3-5-15(24,14(22)23-4-2)21-13-9(7-20)10(16)8(6-19)11(17)12(13)18/h21,24H,3-5H2,1-2H3
InChIKeyDTEIVESZJGDTSG-UHFFFAOYSA-N
MW406.72 g/mol
LogP4.79
Rot. Bonds6

About ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate

ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate (PubChem CID 174799305) has the molecular formula C15H14Cl3N3O2S and a molecular weight of 406.72 g/mol. Its IUPAC name is ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate.

Molecular Properties

Compound Nameethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate
PubChem CID174799305
Molecular FormulaC15H14Cl3N3O2S
Molecular Weight406.72 g/mol
Exact Mass404.99
IUPAC Nameethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate
SMILESCCCC(S)(Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N)C(=O)OCC
InChIInChI=1S/C15H14Cl3N3O2S/c1-3-5-15(24,14(22)23-4-2)21-13-9(7-20)10(16)8(6-19)11(17)12(13)18/h21,24H,3-5H2,1-2H3
InChIKeyDTEIVESZJGDTSG-UHFFFAOYSA-N
XLogP4.79
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate?
The IUPAC name of ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate (CID 174799305) is ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate.
What is the SMILES notation for ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate?
The canonical SMILES for ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate is CCCC(S)(Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate?
The InChIKey is DTEIVESZJGDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O2S/c1-3-5-15(24,14(22)23-4-2)21-13-9(7-20)10(16)8(6-19)11(17)12(13)18/h21,24H,3-5H2,1-2H3.
What are the key properties of ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate?
ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate has a molecular weight of 406.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanyl-2-(2,3,5-trichloro-4,6-dicyanoanilino)pentanoate is sourced from PubChem (CID 174799305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).