1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane

C14H26N2O2S — CID 178125137

IUPAC1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane
SMILESCC.CC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1
InChIInChI=1S/C12H20N2O2S.C2H6/c1-10(2)11-3-5-14(6-4-11)12(7-13)8-17(15,16)9-12;1-2/h10-11H,3-6,8-9H2,1-2H3;1-2H3
InChIKeyKBBFDHRRNVXXPR-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.07
Rot. Bonds2

About 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane

1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane (PubChem CID 178125137) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane.

Molecular Properties

Compound Name1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane
PubChem CID178125137
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane
SMILESCC.CC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1
InChIInChI=1S/C12H20N2O2S.C2H6/c1-10(2)11-3-5-14(6-4-11)12(7-13)8-17(15,16)9-12;1-2/h10-11H,3-6,8-9H2,1-2H3;1-2H3
InChIKeyKBBFDHRRNVXXPR-UHFFFAOYSA-N
XLogP2.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.07
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)-1,1-dioxothietane-3-carbonitrile
CID 178125221
1-Tert-butyl-4-(methylsulfonylmethyl)piperidine
CID 59468988
2-Ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
CID 142708502
1-(1-Tert-butylazetidin-3-yl)sulfonyl-4-propan-2-ylpiperidine
CID 146388898
(4R)-8-tert-butyl-1lambda6-thia-8-azaspiro[3.5]nonane 1,1-dioxide
CID 172065153
1-Tert-butyl-4-(2-methylsulfonylethyl)piperidine
CID 174193485
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
CID 178125138
1-(2-Methylsulfonylethyl)piperidine-4-carbonitrile
CID 48938698

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane?
The IUPAC name of 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane (CID 178125137) is 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane.
What is the SMILES notation for 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane?
The canonical SMILES for 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane is CC.CC(C)C1CCN(C2(C#N)CS(=O)(=O)C2)CC1.
What is the InChIKey of 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane?
The InChIKey is KBBFDHRRNVXXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S.C2H6/c1-10(2)11-3-5-14(6-4-11)12(7-13)8-17(15,16)9-12;1-2/h10-11H,3-6,8-9H2,1-2H3;1-2H3.
What are the key properties of 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane?
1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane has a molecular weight of 286.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane is sourced from PubChem (CID 178125137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).