(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C9H17IN2O2S — CID 144962842

IUPAC(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCN1CC2CN(I)C[C@@H]2C1
InChIInChI=1S/C9H17IN2O2S/c1-15(13,14)3-2-11-4-8-6-12(10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyCPNOCXKZNPZJJW-IENPIDJESA-N
MW344.22 g/mol
LogP0.24
Rot. Bonds3

About (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 144962842) has the molecular formula C9H17IN2O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID144962842
Molecular FormulaC9H17IN2O2S
Molecular Weight344.22 g/mol
Exact Mass344.01
IUPAC Name(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCN1CC2CN(I)C[C@@H]2C1
InChIInChI=1S/C9H17IN2O2S/c1-15(13,14)3-2-11-4-8-6-12(10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyCPNOCXKZNPZJJW-IENPIDJESA-N
XLogP0.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 144962842) is (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)CCN1CC2CN(I)C[C@@H]2C1.
What is the InChIKey of (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CPNOCXKZNPZJJW-IENPIDJESA-N. The full InChI is InChI=1S/C9H17IN2O2S/c1-15(13,14)3-2-11-4-8-6-12(10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9?/m0/s1.
What are the key properties of (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 344.22 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 144962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).