S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate

C10H14F3NO2S — CID 168665826

IUPACS-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO2S/c1-6(10(11,12)13)14-4-8(3-9(14)16)5-17-7(2)15/h6,8H,3-5H2,1-2H3
InChIKeyNIEUGWLFIFLOMR-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.07
Rot. Bonds3

About S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665826) has the molecular formula C10H14F3NO2S and a molecular weight of 269.29 g/mol. Its IUPAC name is S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665826
Molecular FormulaC10H14F3NO2S
Molecular Weight269.29 g/mol
Exact Mass269.07
IUPAC NameS-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO2S/c1-6(10(11,12)13)14-4-8(3-9(14)16)5-17-7(2)15/h6,8H,3-5H2,1-2H3
InChIKeyNIEUGWLFIFLOMR-UHFFFAOYSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168665826) is S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C(C)C(F)(F)F)C1.
What is the InChIKey of S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is NIEUGWLFIFLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2S/c1-6(10(11,12)13)14-4-8(3-9(14)16)5-17-7(2)15/h6,8H,3-5H2,1-2H3.
What are the key properties of S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 269.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).