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

C11H22N2O2S — CID 43598101

IUPAC1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCCS(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-9(2)6-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3
InChIKeyHOLFNZBCNXERPK-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.80
Rot. Bonds4

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

1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43598101) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43598101
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCCS(=O)(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-9(2)6-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3
InChIKeyHOLFNZBCNXERPK-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43598101) is 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCCCS(=O)(=O)N1C(C)CC2CNCC21.
What is the InChIKey of 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HOLFNZBCNXERPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-9(2)6-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).