2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C12H8N2O4S — CID 12944370

IUPAC2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1[nH]c(=O)c2cc3c(=O)n(CCS)c(=O)c3cc12
InChIInChI=1S/C12H8N2O4S/c15-9-5-3-7-8(4-6(5)10(16)13-9)12(18)14(1-2-19)11(7)17/h3-4,19H,1-2H2,(H,13,15,16)
InChIKeyGUZPUKPNRMIRQI-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.63
Rot. Bonds2

About 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 12944370) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID12944370
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1[nH]c(=O)c2cc3c(=O)n(CCS)c(=O)c3cc12
InChIInChI=1S/C12H8N2O4S/c15-9-5-3-7-8(4-6(5)10(16)13-9)12(18)14(1-2-19)11(7)17/h3-4,19H,1-2H2,(H,13,15,16)
InChIKeyGUZPUKPNRMIRQI-UHFFFAOYSA-N
XLogP-0.63
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 12944370) is 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1[nH]c(=O)c2cc3c(=O)n(CCS)c(=O)c3cc12.
What is the InChIKey of 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is GUZPUKPNRMIRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-9-5-3-7-8(4-6(5)10(16)13-9)12(18)14(1-2-19)11(7)17/h3-4,19H,1-2H2,(H,13,15,16).
What are the key properties of 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 276.27 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 12944370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).