S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate

C14H9F6NO3S — CID 2732351

IUPACS-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H9F6NO3S/c1-6(22)25-10-5-11(23)21(12(10)24)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-4,10H,5H2,1H3
InChIKeyASXKQJFVBVRBQN-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.64
Rot. Bonds2

About S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate

S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate (PubChem CID 2732351) has the molecular formula C14H9F6NO3S and a molecular weight of 385.29 g/mol. Its IUPAC name is S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate
PubChem CID2732351
Molecular FormulaC14H9F6NO3S
Molecular Weight385.29 g/mol
Exact Mass385.02
IUPAC NameS-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H9F6NO3S/c1-6(22)25-10-5-11(23)21(12(10)24)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-4,10H,5H2,1H3
InChIKeyASXKQJFVBVRBQN-UHFFFAOYSA-N
XLogP3.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate (CID 2732351) is S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ASXKQJFVBVRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO3S/c1-6(22)25-10-5-11(23)21(12(10)24)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-4,10H,5H2,1H3.
What are the key properties of S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate?
S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate has a molecular weight of 385.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 2732351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).