phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C6H10NO5PS — CID 174574963

IUPACphosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1CC2SCC=CN12.O=P(O)(O)O
InChIInChI=1S/C6H7NOS.H3O4P/c8-5-4-6-7(5)2-1-3-9-6;1-5(2,3)4/h1-2,6H,3-4H2;(H3,1,2,3,4)
InChIKeyPKCYDCQNOTWBNY-UHFFFAOYSA-N
MW239.19 g/mol
LogP-0.12
Rot. Bonds

About phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 174574963) has the molecular formula C6H10NO5PS and a molecular weight of 239.19 g/mol. Its IUPAC name is phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Namephosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID174574963
Molecular FormulaC6H10NO5PS
Molecular Weight239.19 g/mol
Exact Mass239.00
IUPAC Namephosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1CC2SCC=CN12.O=P(O)(O)O
InChIInChI=1S/C6H7NOS.H3O4P/c8-5-4-6-7(5)2-1-3-9-6;1-5(2,3)4/h1-2,6H,3-4H2;(H3,1,2,3,4)
InChIKeyPKCYDCQNOTWBNY-UHFFFAOYSA-N
XLogP-0.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 174574963) is phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1CC2SCC=CN12.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is PKCYDCQNOTWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS.H3O4P/c8-5-4-6-7(5)2-1-3-9-6;1-5(2,3)4/h1-2,6H,3-4H2;(H3,1,2,3,4).
What are the key properties of phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 239.19 g/mol, XLogP of -0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 174574963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).