5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H24N2O2S — CID 66243357

IUPAC5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-17(15,16)14-9-10-7-13-8-11(10)12(14,2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyKNFDUNSGHVNSGJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.05
Rot. Bonds4

About 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66243357) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66243357
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-17(15,16)14-9-10-7-13-8-11(10)12(14,2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyKNFDUNSGHVNSGJ-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66243357) is 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCCCS(=O)(=O)N1CC2CNCC2C1(C)C.
What is the InChIKey of 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KNFDUNSGHVNSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-5-6-17(15,16)14-9-10-7-13-8-11(10)12(14,2)3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 260.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66243357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).