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

C10H20N2O2S — CID 66212204

IUPAC5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3
InChIKeyBAHZRPBXBXMSIW-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.27
Rot. Bonds4

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

5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212204) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212204
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3
InChIKeyBAHZRPBXBXMSIW-UHFFFAOYSA-N
XLogP0.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212204) is 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCS(=O)(=O)N1CC2CNCC2C1.
What is the InChIKey of 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BAHZRPBXBXMSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3.
What are the key properties of 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 232.35 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).