4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid

C14H16N2O3S — CID 91475591

IUPAC4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
SMILESO=C(c1ccccc1)N1CC(O)C2C1CCN2C(=O)S
InChIInChI=1S/C14H16N2O3S/c17-11-8-16(13(18)9-4-2-1-3-5-9)10-6-7-15(12(10)11)14(19)20/h1-5,10-12,17H,6-8H2,(H,19,20)
InChIKeyBZYMTNUIYUXPQY-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.00
Rot. Bonds1

About 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid

4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid (PubChem CID 91475591) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid.

Molecular Properties

Compound Name4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
PubChem CID91475591
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
SMILESO=C(c1ccccc1)N1CC(O)C2C1CCN2C(=O)S
InChIInChI=1S/C14H16N2O3S/c17-11-8-16(13(18)9-4-2-1-3-5-9)10-6-7-15(12(10)11)14(19)20/h1-5,10-12,17H,6-8H2,(H,19,20)
InChIKeyBZYMTNUIYUXPQY-UHFFFAOYSA-N
XLogP1.00
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid?
The IUPAC name of 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid (CID 91475591) is 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid.
What is the SMILES notation for 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid?
The canonical SMILES for 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid is O=C(c1ccccc1)N1CC(O)C2C1CCN2C(=O)S.
What is the InChIKey of 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid?
The InChIKey is BZYMTNUIYUXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-11-8-16(13(18)9-4-2-1-3-5-9)10-6-7-15(12(10)11)14(19)20/h1-5,10-12,17H,6-8H2,(H,19,20).
What are the key properties of 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid?
4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid has a molecular weight of 292.36 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid is sourced from PubChem (CID 91475591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).