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

C13H22N2O3S — CID 104520775

IUPAC(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22N2O3S/c1-9-11-7-14-6-10(11)8-15(9)13(16)12-4-2-3-5-19(12,17)18/h9-12,14H,2-8H2,1H3
InChIKeyYMEJTYZIAFNCBJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.02
Rot. Bonds1

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

(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 104520775) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID104520775
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22N2O3S/c1-9-11-7-14-6-10(11)8-15(9)13(16)12-4-2-3-5-19(12,17)18/h9-12,14H,2-8H2,1H3
InChIKeyYMEJTYZIAFNCBJ-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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 (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 104520775) is (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1C2CNCC2CN1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is YMEJTYZIAFNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-11-7-14-6-10(11)8-15(9)13(16)12-4-2-3-5-19(12,17)18/h9-12,14H,2-8H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 104520775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).