1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione

C15H16F3NO2S — CID 137390939

IUPAC1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(N2C(=O)CC(S)C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO2S/c1-14(2,3)8-4-9(15(16,17)18)6-10(5-8)19-12(20)7-11(22)13(19)21/h4-6,11,22H,7H2,1-3H3
InChIKeyHUOAVAMPLWBPAA-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.56
Rot. Bonds1

About 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione

1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 137390939) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione
PubChem CID137390939
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(N2C(=O)CC(S)C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO2S/c1-14(2,3)8-4-9(15(16,17)18)6-10(5-8)19-12(20)7-11(22)13(19)21/h4-6,11,22H,7H2,1-3H3
InChIKeyHUOAVAMPLWBPAA-UHFFFAOYSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione (CID 137390939) is 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione is CC(C)(C)c1cc(N2C(=O)CC(S)C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is HUOAVAMPLWBPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-14(2,3)8-4-9(15(16,17)18)6-10(5-8)19-12(20)7-11(22)13(19)21/h4-6,11,22H,7H2,1-3H3.
What are the key properties of 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione?
1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 331.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 137390939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).