3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

C12H14F3NO2S — CID 86799143

IUPAC3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1occc1SC1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14F3NO2S/c1-8-9(4-6-18-8)19-10-3-2-5-16(11(10)17)7-12(13,14)15/h4,6,10H,2-3,5,7H2,1H3
InChIKeyCXILMVNWAYLLCC-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.23
Rot. Bonds3

About 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 86799143) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID86799143
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCc1occc1SC1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14F3NO2S/c1-8-9(4-6-18-8)19-10-3-2-5-16(11(10)17)7-12(13,14)15/h4,6,10H,2-3,5,7H2,1H3
InChIKeyCXILMVNWAYLLCC-UHFFFAOYSA-N
XLogP3.23
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 86799143) is 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is Cc1occc1SC1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is CXILMVNWAYLLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8-9(4-6-18-8)19-10-3-2-5-16(11(10)17)7-12(13,14)15/h4,6,10H,2-3,5,7H2,1H3.
What are the key properties of 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 293.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 86799143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).