S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H10BrClFNO2S — CID 168706734

IUPACS-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C12H10BrClFNO2S/c1-6(17)19-7-4-10(18)16(5-7)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-5H2,1H3
InChIKeyCFITVISLZJRCSL-UHFFFAOYSA-N
MW366.64 g/mol
LogP3.63
Rot. Bonds2

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

S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706734) has the molecular formula C12H10BrClFNO2S and a molecular weight of 366.64 g/mol. Its IUPAC name is S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706734
Molecular FormulaC12H10BrClFNO2S
Molecular Weight366.64 g/mol
Exact Mass364.93
IUPAC NameS-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C12H10BrClFNO2S/c1-6(17)19-7-4-10(18)16(5-7)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-5H2,1H3
InChIKeyCFITVISLZJRCSL-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706691
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
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

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706734) is S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Br)c(Cl)c2F)C1.
What is the InChIKey of S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is CFITVISLZJRCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNO2S/c1-6(17)19-7-4-10(18)16(5-7)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-5H2,1H3.
What are the key properties of S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 366.64 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).