3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C15H14F3NO5S2 — CID 46907072

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5S2/c16-15(17,18)24-10-3-1-9(2-4-10)19-13(22)11(25-7-5-20)12(14(19)23)26-8-6-21/h1-4,20-21H,5-8H2
InChIKeyVEORNFUWAFVEMC-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.12
Rot. Bonds8

About 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 46907072) has the molecular formula C15H14F3NO5S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID46907072
Molecular FormulaC15H14F3NO5S2
Molecular Weight409.41 g/mol
Exact Mass409.03
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5S2/c16-15(17,18)24-10-3-1-9(2-4-10)19-13(22)11(25-7-5-20)12(14(19)23)26-8-6-21/h1-4,20-21H,5-8H2
InChIKeyVEORNFUWAFVEMC-UHFFFAOYSA-N
XLogP2.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 46907072) is 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is VEORNFUWAFVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S2/c16-15(17,18)24-10-3-1-9(2-4-10)19-13(22)11(25-7-5-20)12(14(19)23)26-8-6-21/h1-4,20-21H,5-8H2.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 409.41 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 46907072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).