5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione

C6H10N2OS — CID 88817877

IUPAC5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione
SMILES[O-][NH+]1CC2CC(=S)NC2C1
InChIInChI=1S/C6H10N2OS/c9-8-2-4-1-6(10)7-5(4)3-8/h4-5,8H,1-3H2,(H,7,10)
InChIKeyGMIXBGHIOBNHRO-UHFFFAOYSA-N
MW158.23 g/mol
LogP-1.31
Rot. Bonds

About 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione

5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione (PubChem CID 88817877) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione.

Molecular Properties

Compound Name5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione
PubChem CID88817877
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione
SMILES[O-][NH+]1CC2CC(=S)NC2C1
InChIInChI=1S/C6H10N2OS/c9-8-2-4-1-6(10)7-5(4)3-8/h4-5,8H,1-3H2,(H,7,10)
InChIKeyGMIXBGHIOBNHRO-UHFFFAOYSA-N
XLogP-1.31
TPSA39.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione with MolForge

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Related Compounds

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CID 12550422
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Frequently Asked Questions

What is the IUPAC name of 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione?
The IUPAC name of 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione (CID 88817877) is 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione.
What is the SMILES notation for 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione?
The canonical SMILES for 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione is [O-][NH+]1CC2CC(=S)NC2C1.
What is the InChIKey of 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione?
The InChIKey is GMIXBGHIOBNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c9-8-2-4-1-6(10)7-5(4)3-8/h4-5,8H,1-3H2,(H,7,10).
What are the key properties of 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione?
5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione has a molecular weight of 158.23 g/mol, XLogP of -1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium-2-thione is sourced from PubChem (CID 88817877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).