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

C11H20N2O2S — CID 79674011

IUPAC4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESC=CCS(=O)(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C11H20N2O2S/c1-4-5-16(14,15)13-8-9-6-12-7-10(9)11(13,2)3/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyCQXKBJLZHZHEFW-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.43
Rot. Bonds3

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

4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 79674011) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID79674011
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESC=CCS(=O)(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C11H20N2O2S/c1-4-5-16(14,15)13-8-9-6-12-7-10(9)11(13,2)3/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyCQXKBJLZHZHEFW-UHFFFAOYSA-N
XLogP0.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 79674011) is 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is C=CCS(=O)(=O)N1CC2CNCC2C1(C)C.
What is the InChIKey of 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CQXKBJLZHZHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-4-5-16(14,15)13-8-9-6-12-7-10(9)11(13,2)3/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 244.36 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-prop-2-enylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79674011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).