3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium

C11H23N2O2S2+ — CID 91330720

IUPAC3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium
SMILESCOCC12CN(S)CC1(COC)C[N+](C)(S)C2
InChIInChI=1S/C11H23N2O2S2/c1-13(17)6-10(8-14-2)4-12(16)5-11(10,7-13)9-15-3/h16-17H,4-9H2,1-3H3/q+1
InChIKeyUVEBBNCMQCGGBF-UHFFFAOYSA-N
MW279.45 g/mol
LogP0.72
Rot. Bonds4

About 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium

3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium (PubChem CID 91330720) has the molecular formula C11H23N2O2S2+ and a molecular weight of 279.45 g/mol. Its IUPAC name is 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium.

Molecular Properties

Compound Name3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium
PubChem CID91330720
Molecular FormulaC11H23N2O2S2+
Molecular Weight279.45 g/mol
Exact Mass279.12
IUPAC Name3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium
SMILESCOCC12CN(S)CC1(COC)C[N+](C)(S)C2
InChIInChI=1S/C11H23N2O2S2/c1-13(17)6-10(8-14-2)4-12(16)5-11(10,7-13)9-15-3/h16-17H,4-9H2,1-3H3/q+1
InChIKeyUVEBBNCMQCGGBF-UHFFFAOYSA-N
XLogP0.72
TPSA21.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-2,3a,5,6a-tetramethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-3,6-diol
CID 164680698
N,N-dimethyl-1-(5-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl)methanamine
CID 53954450
3a,6a-Bis(methoxymethyl)-1,2,3,4,5,6-hexahydropyrrolo[3,4-c]pyrrole
CID 59452520
(3aR,6aS)-3a,6a-bis(methoxymethyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 70853374
N-[(5,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-3a-yl)methyl]-N-methylthiohydroxylamine
CID 90898256
(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 134351464

Frequently Asked Questions

What is the IUPAC name of 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium?
The IUPAC name of 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium (CID 91330720) is 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium.
What is the SMILES notation for 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium?
The canonical SMILES for 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium is COCC12CN(S)CC1(COC)C[N+](C)(S)C2.
What is the InChIKey of 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium?
The InChIKey is UVEBBNCMQCGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2O2S2/c1-13(17)6-10(8-14-2)4-12(16)5-11(10,7-13)9-15-3/h16-17H,4-9H2,1-3H3/q+1.
What are the key properties of 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium?
3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium has a molecular weight of 279.45 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-bis(methoxymethyl)-5-methyl-2,5-bis(sulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-ium is sourced from PubChem (CID 91330720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).