S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H11BrF3NO3S — CID 168706730

IUPACS-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H11BrF3NO3S/c1-7(19)22-9-5-12(20)18(6-9)10-3-2-8(14)4-11(10)21-13(15,16)17/h2-4,9H,5-6H2,1H3
InChIKeyFVTIOJPDNLOGQB-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.73
Rot. Bonds3

About S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706730) has the molecular formula C13H11BrF3NO3S and a molecular weight of 398.20 g/mol. Its IUPAC name is S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706730
Molecular FormulaC13H11BrF3NO3S
Molecular Weight398.20 g/mol
Exact Mass396.96
IUPAC NameS-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H11BrF3NO3S/c1-7(19)22-9-5-12(20)18(6-9)10-3-2-8(14)4-11(10)21-13(15,16)17/h2-4,9H,5-6H2,1H3
InChIKeyFVTIOJPDNLOGQB-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-bromo-2-formylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706533
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706730) is S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is FVTIOJPDNLOGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3S/c1-7(19)22-9-5-12(20)18(6-9)10-3-2-8(14)4-11(10)21-13(15,16)17/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 398.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).