spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one

C9H10OS2 — CID 12592404

IUPACspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
SMILESO=C1C2CC=CC2C12SCCS2
InChIInChI=1S/C9H10OS2/c10-8-6-2-1-3-7(6)9(8)11-4-5-12-9/h1,3,6-7H,2,4-5H2
InChIKeyFRTDUFQUBKMOKG-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.94
Rot. Bonds

About spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one

spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one (PubChem CID 12592404) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one.

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
PubChem CID12592404
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Namespiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
SMILESO=C1C2CC=CC2C12SCCS2
InChIInChI=1S/C9H10OS2/c10-8-6-2-1-3-7(6)9(8)11-4-5-12-9/h1,3,6-7H,2,4-5H2
InChIKeyFRTDUFQUBKMOKG-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The IUPAC name of spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one (CID 12592404) is spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one.
What is the SMILES notation for spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The canonical SMILES for spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one is O=C1C2CC=CC2C12SCCS2.
What is the InChIKey of spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The InChIKey is FRTDUFQUBKMOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c10-8-6-2-1-3-7(6)9(8)11-4-5-12-9/h1,3,6-7H,2,4-5H2.
What are the key properties of spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one has a molecular weight of 198.31 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one is sourced from PubChem (CID 12592404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).