5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C9H18N2O2S — CID 60916574

IUPAC5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCN1CC2CNCC2C1
InChIInChI=1S/C9H18N2O2S/c1-14(12,13)3-2-11-6-8-4-10-5-9(8)7-11/h8-10H,2-7H2,1H3
InChIKeyINZGIJVXTRQBNR-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.82
Rot. Bonds3

About 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 60916574) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID60916574
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCN1CC2CNCC2C1
InChIInChI=1S/C9H18N2O2S/c1-14(12,13)3-2-11-6-8-4-10-5-9(8)7-11/h8-10H,2-7H2,1H3
InChIKeyINZGIJVXTRQBNR-UHFFFAOYSA-N
XLogP-0.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 60916574) is 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CS(=O)(=O)CCN1CC2CNCC2C1.
What is the InChIKey of 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is INZGIJVXTRQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-14(12,13)3-2-11-6-8-4-10-5-9(8)7-11/h8-10H,2-7H2,1H3.
What are the key properties of 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 218.32 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 60916574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).