5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione

C12H8N2O3S — CID 4556265

IUPAC5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione
SMILESO=C1CN2C(=O)C1(c1ccccc1)C(=O)NC2=S
InChIInChI=1S/C12H8N2O3S/c15-8-6-14-10(17)12(8,9(16)13-11(14)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,16,18)
InChIKeyQJVQNEOKSIAGQS-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.25
Rot. Bonds1

About 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione

5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione (PubChem CID 4556265) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione.

Molecular Properties

Compound Name5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione
PubChem CID4556265
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione
SMILESO=C1CN2C(=O)C1(c1ccccc1)C(=O)NC2=S
InChIInChI=1S/C12H8N2O3S/c15-8-6-14-10(17)12(8,9(16)13-11(14)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,16,18)
InChIKeyQJVQNEOKSIAGQS-UHFFFAOYSA-N
XLogP-0.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione?
The IUPAC name of 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione (CID 4556265) is 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione.
What is the SMILES notation for 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione?
The canonical SMILES for 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione is O=C1CN2C(=O)C1(c1ccccc1)C(=O)NC2=S.
What is the InChIKey of 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione?
The InChIKey is QJVQNEOKSIAGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c15-8-6-14-10(17)12(8,9(16)13-11(14)18)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,16,18).
What are the key properties of 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione?
5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione has a molecular weight of 260.27 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-sulfanylidene-1,3-diazabicyclo[3.2.1]octane-4,6,8-trione is sourced from PubChem (CID 4556265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).