2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone

C13H22N2O3S — CID 43649164

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILESCC1CC2CNCC2N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-9-4-11-6-14-7-12(11)15(9)13(16)5-10-2-3-19(17,18)8-10/h9-12,14H,2-8H2,1H3
InChIKeyCKQCMVVKWHMXFY-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.02
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone (PubChem CID 43649164) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
PubChem CID43649164
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILESCC1CC2CNCC2N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-9-4-11-6-14-7-12(11)15(9)13(16)5-10-2-3-19(17,18)8-10/h9-12,14H,2-8H2,1H3
InChIKeyCKQCMVVKWHMXFY-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone (CID 43649164) is 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone is CC1CC2CNCC2N1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The InChIKey is CKQCMVVKWHMXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-4-11-6-14-7-12(11)15(9)13(16)5-10-2-3-19(17,18)8-10/h9-12,14H,2-8H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone has a molecular weight of 286.40 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone is sourced from PubChem (CID 43649164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).