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

C10H19IN2O2S — CID 153137636

IUPAC(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCCN1C[C@H]2CN(I)C[C@H]2C1
InChIInChI=1S/C10H19IN2O2S/c1-16(14,15)4-2-3-12-5-9-7-13(11)8-10(9)6-12/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyVXZJQMUPMNFLFA-AOOOYVTPSA-N
MW358.25 g/mol
LogP0.63
Rot. Bonds4

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

(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 153137636) has the molecular formula C10H19IN2O2S and a molecular weight of 358.25 g/mol. Its IUPAC name is (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID153137636
Molecular FormulaC10H19IN2O2S
Molecular Weight358.25 g/mol
Exact Mass358.02
IUPAC Name(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)CCCN1C[C@H]2CN(I)C[C@H]2C1
InChIInChI=1S/C10H19IN2O2S/c1-16(14,15)4-2-3-12-5-9-7-13(11)8-10(9)6-12/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyVXZJQMUPMNFLFA-AOOOYVTPSA-N
XLogP0.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 50.63
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 (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 153137636) is (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)CCCN1C[C@H]2CN(I)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VXZJQMUPMNFLFA-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H19IN2O2S/c1-16(14,15)4-2-3-12-5-9-7-13(11)8-10(9)6-12/h9-10H,2-8H2,1H3/t9-,10+.
What are the key properties of (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 358.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 153137636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).