O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate

C11H15ClF3NO2S2 — CID 59790388

IUPACO-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C11H15ClF3NO2S2/c1-2-18-10(19)20-9(6-7(12)11(13,14)15)16-5-3-4-8(16)17/h7,9H,2-6H2,1H3
InChIKeySEAMZRNHQPXHFM-UHFFFAOYSA-N
MW349.83 g/mol
LogP3.55
Rot. Bonds5

About O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate

O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate (PubChem CID 59790388) has the molecular formula C11H15ClF3NO2S2 and a molecular weight of 349.83 g/mol. Its IUPAC name is O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate
PubChem CID59790388
Molecular FormulaC11H15ClF3NO2S2
Molecular Weight349.83 g/mol
Exact Mass349.02
IUPAC NameO-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C11H15ClF3NO2S2/c1-2-18-10(19)20-9(6-7(12)11(13,14)15)16-5-3-4-8(16)17/h7,9H,2-6H2,1H3
InChIKeySEAMZRNHQPXHFM-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate (CID 59790388) is O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate is CCOC(=S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O.
What is the InChIKey of O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate?
The InChIKey is SEAMZRNHQPXHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3NO2S2/c1-2-18-10(19)20-9(6-7(12)11(13,14)15)16-5-3-4-8(16)17/h7,9H,2-6H2,1H3.
What are the key properties of O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate?
O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate has a molecular weight of 349.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate is sourced from PubChem (CID 59790388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).