1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C13H21F3N2O2S — CID 60603202

IUPAC1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(C)(C)SCC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-12(2,3)21-9-11(20)18-6-4-17(5-7-18)10(19)8-13(14,15)16/h4-9H2,1-3H3
InChIKeyWQNMRTKFYCLIAE-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.14
Rot. Bonds3

About 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 60603202) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID60603202
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(C)(C)SCC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-12(2,3)21-9-11(20)18-6-4-17(5-7-18)10(19)8-13(14,15)16/h4-9H2,1-3H3
InChIKeyWQNMRTKFYCLIAE-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Ethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 51079912
2-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97054899
2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 21206559
1-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 49070293
1-(4-Methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 51078870
1-(2,6-Dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 64592651
2-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 75468645
2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
CID 78882504
2-Amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
CID 79796513
2-Amino-1-(2,6-dimethylthiomorpholin-4-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79811581
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,4-dithiane-2-carboxamide
CID 86998538

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 60603202) is 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CC(C)(C)SCC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is WQNMRTKFYCLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-12(2,3)21-9-11(20)18-6-4-17(5-7-18)10(19)8-13(14,15)16/h4-9H2,1-3H3.
What are the key properties of 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 326.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 60603202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).