5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C11H13N3S — CID 146530431

IUPAC5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1ccc(SN2CC3=C(CNC3)C2)nc1
InChIInChI=1S/C11H13N3S/c1-2-4-13-11(3-1)15-14-7-9-5-12-6-10(9)8-14/h1-4,12H,5-8H2
InChIKeySEIPIQXJHVPGJP-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.30
Rot. Bonds2

About 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 146530431) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID146530431
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1ccc(SN2CC3=C(CNC3)C2)nc1
InChIInChI=1S/C11H13N3S/c1-2-4-13-11(3-1)15-14-7-9-5-12-6-10(9)8-14/h1-4,12H,5-8H2
InChIKeySEIPIQXJHVPGJP-UHFFFAOYSA-N
XLogP1.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 146530431) is 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is c1ccc(SN2CC3=C(CNC3)C2)nc1.
What is the InChIKey of 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SEIPIQXJHVPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-4-13-11(3-1)15-14-7-9-5-12-6-10(9)8-14/h1-4,12H,5-8H2.
What are the key properties of 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 219.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146530431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).