5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C9H18N2O2S — CID 66211233

IUPAC5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C9H18N2O2S/c1-7(2)14(12,13)11-5-8-3-10-4-9(8)6-11/h7-10H,3-6H2,1-2H3
InChIKeyXOADKTKMQUENAX-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.12
Rot. Bonds2

About 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211233) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211233
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C9H18N2O2S/c1-7(2)14(12,13)11-5-8-3-10-4-9(8)6-11/h7-10H,3-6H2,1-2H3
InChIKeyXOADKTKMQUENAX-UHFFFAOYSA-N
XLogP-0.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211233) is 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)S(=O)(=O)N1CC2CNCC2C1.
What is the InChIKey of 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XOADKTKMQUENAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(2)14(12,13)11-5-8-3-10-4-9(8)6-11/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 218.32 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).