2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid

C13H10F3NO4S — CID 3901348

IUPAC2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3NO4S/c14-13(15,16)7-2-1-3-8(4-7)17-10(18)5-9(12(17)21)22-6-11(19)20/h1-4,9H,5-6H2,(H,19,20)
InChIKeyXHIHEZZDUWSALW-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.16
Rot. Bonds4

About 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid

2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 3901348) has the molecular formula C13H10F3NO4S and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
PubChem CID3901348
Molecular FormulaC13H10F3NO4S
Molecular Weight333.29 g/mol
Exact Mass333.03
IUPAC Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3NO4S/c14-13(15,16)7-2-1-3-8(4-7)17-10(18)5-9(12(17)21)22-6-11(19)20/h1-4,9H,5-6H2,(H,19,20)
InChIKeyXHIHEZZDUWSALW-UHFFFAOYSA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid (CID 3901348) is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is XHIHEZZDUWSALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4S/c14-13(15,16)7-2-1-3-8(4-7)17-10(18)5-9(12(17)21)22-6-11(19)20/h1-4,9H,5-6H2,(H,19,20).
What are the key properties of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 333.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 3901348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).