5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C6H12N2S — CID 134356880

IUPAC5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESSN1CC2CNCC2C1
InChIInChI=1S/C6H12N2S/c9-8-3-5-1-7-2-6(5)4-8/h5-7,9H,1-4H2
InChIKeyLMJGYMNDCMDNRI-UHFFFAOYSA-N
MW144.24 g/mol
LogP-0.02
Rot. Bonds

About 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 134356880) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID134356880
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESSN1CC2CNCC2C1
InChIInChI=1S/C6H12N2S/c9-8-3-5-1-7-2-6(5)4-8/h5-7,9H,1-4H2
InChIKeyLMJGYMNDCMDNRI-UHFFFAOYSA-N
XLogP-0.02
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanyl-3-azabicyclo[3.1.0]hexane
CID 121367107
5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 144700911
(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 34180510
(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride
CID 135393186
(3aS,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 89279389
5-cyclopentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213126
(1S,5S)-3-azabicyclo[3.2.0]heptane
CID 86330104
(1R,5S)-6-iodo-3,6-diazabicyclo[3.2.0]heptane
CID 143887791
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
5-(2,2-dimethylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 58474347
5-(1-cyclopropylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213526
3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 140512684

Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 134356880) is 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is SN1CC2CNCC2C1.
What is the InChIKey of 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LMJGYMNDCMDNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c9-8-3-5-1-7-2-6(5)4-8/h5-7,9H,1-4H2.
What are the key properties of 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 144.24 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 134356880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).