4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H17F3N2OS — CID 86787564

IUPAC4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(NC2CCCSC2)CN1CC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)7-16-5-9(4-10(16)17)15-8-2-1-3-18-6-8/h8-9,15H,1-7H2
InChIKeyRILKZTZTIJVEQE-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.63
Rot. Bonds3

About 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 86787564) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID86787564
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(NC2CCCSC2)CN1CC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)7-16-5-9(4-10(16)17)15-8-2-1-3-18-6-8/h8-9,15H,1-7H2
InChIKeyRILKZTZTIJVEQE-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(Thian-4-ylamino)pyrrolidin-1-yl]propan-1-one
CID 71969178
2-Methyl-1-[3-(thian-4-ylamino)pyrrolidin-1-yl]propan-1-one
CID 118740659
2-(cyclopentylthio)-N-(1-methyl-5-oxopyrrolidin-3-yl)acetamide
CID 71789138
N-[1-[3,3-difluoro-1-[1-(thietan-2-yl)ethyl]piperidin-4-yl]pyrrolidin-3-yl]propanamide
CID 169663894
(3-Methylthiomorpholin-4-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64053450
N-[2-(dimethylamino)-2-oxoethyl]-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420075
N-ethyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420303
N-cyclopropyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420304
N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420867
N-propyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421062
N-methyl-2-thiomorpholin-3-yl-N-(3,3,3-trifluoropropyl)acetamide
CID 66421322
2-thiomorpholin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 66421836

Frequently Asked Questions

What is the IUPAC name of 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 86787564) is 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1CC(NC2CCCSC2)CN1CC(F)(F)F.
What is the InChIKey of 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is RILKZTZTIJVEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)7-16-5-9(4-10(16)17)15-8-2-1-3-18-6-8/h8-9,15H,1-7H2.
What are the key properties of 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 282.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-3-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 86787564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).