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

C12H18N2O2S2 — CID 66209696

IUPAC4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H18N2O2S2/c1-2-11-10-7-13-6-9(10)8-14(11)18(15,16)12-4-3-5-17-12/h3-5,9-11,13H,2,6-8H2,1H3
InChIKeyQTGJAIJEXNVPGD-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.37
Rot. Bonds3

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

4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209696) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209696
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H18N2O2S2/c1-2-11-10-7-13-6-9(10)8-14(11)18(15,16)12-4-3-5-17-12/h3-5,9-11,13H,2,6-8H2,1H3
InChIKeyQTGJAIJEXNVPGD-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209696) is 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QTGJAIJEXNVPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-2-11-10-7-13-6-9(10)8-14(11)18(15,16)12-4-3-5-17-12/h3-5,9-11,13H,2,6-8H2,1H3.
What are the key properties of 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 286.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-thiophen-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).