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

C12H20N2O3S — CID 43595593

IUPAC(1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-8-4-10-5-13-6-11(10)14(8)12(15)9-2-3-18(16,17)7-9/h8-11,13H,2-7H2,1H3
InChIKeyXEVFKWWIESKZDU-UHFFFAOYSA-N
MW272.37 g/mol
LogP-0.37
Rot. Bonds1

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

(1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 43595593) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID43595593
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-8-4-10-5-13-6-11(10)14(8)12(15)9-2-3-18(16,17)7-9/h8-11,13H,2-7H2,1H3
InChIKeyXEVFKWWIESKZDU-UHFFFAOYSA-N
XLogP-0.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 43595593) is (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CC1CC2CNCC2N1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is XEVFKWWIESKZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8-4-10-5-13-6-11(10)14(8)12(15)9-2-3-18(16,17)7-9/h8-11,13H,2-7H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
(1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 272.37 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 43595593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).