2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one

C9H4O3S — CID 20575266

IUPAC2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one
SMILESO=C1C(=S)C2(OO2)c2ccccc21
InChIInChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)9(8(7)13)11-12-9/h1-4H
InChIKeyAAUKACULSDSHHK-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.37
Rot. Bonds

About 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one

2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one (PubChem CID 20575266) has the molecular formula C9H4O3S and a molecular weight of 192.19 g/mol. Its IUPAC name is 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one.

Molecular Properties

Compound Name2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one
PubChem CID20575266
Molecular FormulaC9H4O3S
Molecular Weight192.19 g/mol
Exact Mass191.99
IUPAC Name2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one
SMILESO=C1C(=S)C2(OO2)c2ccccc21
InChIInChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)9(8(7)13)11-12-9/h1-4H
InChIKeyAAUKACULSDSHHK-UHFFFAOYSA-N
XLogP1.37
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one?
The IUPAC name of 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one (CID 20575266) is 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one.
What is the SMILES notation for 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one?
The canonical SMILES for 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one is O=C1C(=S)C2(OO2)c2ccccc21.
What is the InChIKey of 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one?
The InChIKey is AAUKACULSDSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)9(8(7)13)11-12-9/h1-4H.
What are the key properties of 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one?
2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one has a molecular weight of 192.19 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one is sourced from PubChem (CID 20575266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).