3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C9H14F3NO2S — CID 71995393

IUPAC3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(CO)SC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C9H14F3NO2S/c1-6(4-14)16-7-2-3-13(8(7)15)5-9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyHXNHGDDCMHKFHJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.26
Rot. Bonds4

About 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 71995393) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID71995393
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(CO)SC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C9H14F3NO2S/c1-6(4-14)16-7-2-3-13(8(7)15)5-9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyHXNHGDDCMHKFHJ-UHFFFAOYSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 71995393) is 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(CO)SC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is HXNHGDDCMHKFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-6(4-14)16-7-2-3-13(8(7)15)5-9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 257.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 71995393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).