3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile

C12H19FN2O2S — CID 178125221

IUPAC3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C12H19FN2O2S/c1-9(2)10-3-4-15(5-11(10)13)12(6-14)7-18(16,17)8-12/h9-11H,3-5,7-8H2,1-2H3
InChIKeyIYUKAJLMJRKUMQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.99
Rot. Bonds2

About 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile

3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile (PubChem CID 178125221) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
PubChem CID178125221
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C12H19FN2O2S/c1-9(2)10-3-4-15(5-11(10)13)12(6-14)7-18(16,17)8-12/h9-11H,3-5,7-8H2,1-2H3
InChIKeyIYUKAJLMJRKUMQ-UHFFFAOYSA-N
XLogP0.99
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Fluoro-4-propan-2-ylpiperidin-1-yl)-3-methylthietane 1,1-dioxide
CID 178125166
3-(3-Fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125333
3-(3-Fluoro-4-methylpiperidin-1-yl)-3-methylthietane 1,1-dioxide
CID 178125547
3-(3-Fluoro-4-propan-2-ylpiperidin-1-yl)thietane 1,1-dioxide
CID 178125875
3-Methyl-3-(4-propan-2-ylpiperidin-1-yl)thietane 1,1-dioxide
CID 178125072
1,1-Dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane
CID 178125137
1,1-Dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile
CID 178125138

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The IUPAC name of 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile (CID 178125221) is 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile is CC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1F.
What is the InChIKey of 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The InChIKey is IYUKAJLMJRKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-9(2)10-3-4-15(5-11(10)13)12(6-14)7-18(16,17)8-12/h9-11H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile is sourced from PubChem (CID 178125221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).