1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile

C12H20N2O2S — CID 117021160

IUPAC1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile
SMILESCC1(C)CCC(C#N)CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-12(2)5-3-10(7-13)8-14(12)11-4-6-17(15,16)9-11/h10-11H,3-6,8-9H2,1-2H3
InChIKeyAKRIGYZCZMGIIJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.19
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile (PubChem CID 117021160) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile
PubChem CID117021160
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile
SMILESCC1(C)CCC(C#N)CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-12(2)5-3-10(7-13)8-14(12)11-4-6-17(15,16)9-11/h10-11H,3-6,8-9H2,1-2H3
InChIKeyAKRIGYZCZMGIIJ-UHFFFAOYSA-N
XLogP1.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
CID 117007905
1-(1,1-dioxothiolan-3-yl)-2,2-dimethylpiperidin-4-ol
CID 117019937
[1-(1,1-dioxothiolan-3-yl)-2,2-dimethylpiperidin-3-yl]methanamine
CID 117019706
1-(1,1-dioxothiolan-3-yl)-2,2-dimethylpiperidin-3-one
CID 117019113
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
1-cyclopropyl-2,2-dimethylpiperidine-4-carbonitrile
CID 117020239
6,6-dimethyl-1-(2,4,6-trimethylphenyl)piperidine-3-carbonitrile
CID 117021180
1-benzyl-6,6-dimethylpiperidine-3-carbonitrile
CID 117021153
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
CID 110312571
3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
CID 117007587
1-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidin-3-amine
CID 43315217
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile (CID 117021160) is 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile is CC1(C)CCC(C#N)CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile?
The InChIKey is AKRIGYZCZMGIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2)5-3-10(7-13)8-14(12)11-4-6-17(15,16)9-11/h10-11H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile is sourced from PubChem (CID 117021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).