spiro[indene-2,3'-oxathiirane]-1,3-dione

C9H4O3S — CID 102009407

IUPACspiro[indene-2,3'-oxathiirane]-1,3-dione
SMILESO=C1c2ccccc2C(=O)C12OS2
InChIInChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)8(11)9(7)12-13-9/h1-4H
InChIKeyCAIRGXWPSZVNPH-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.44
Rot. Bonds

About spiro[indene-2,3'-oxathiirane]-1,3-dione

spiro[indene-2,3'-oxathiirane]-1,3-dione (PubChem CID 102009407) has the molecular formula C9H4O3S and a molecular weight of 192.19 g/mol. Its IUPAC name is spiro[indene-2,3'-oxathiirane]-1,3-dione.

Molecular Properties

Compound Namespiro[indene-2,3'-oxathiirane]-1,3-dione
PubChem CID102009407
Molecular FormulaC9H4O3S
Molecular Weight192.19 g/mol
Exact Mass191.99
IUPAC Namespiro[indene-2,3'-oxathiirane]-1,3-dione
SMILESO=C1c2ccccc2C(=O)C12OS2
InChIInChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)8(11)9(7)12-13-9/h1-4H
InChIKeyCAIRGXWPSZVNPH-UHFFFAOYSA-N
XLogP1.44
TPSA46.67 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 ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione
CID 163884813
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
2-amino-2-phenylindene-1,3-dione
CID 12652647
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
3,3-difluoro-2H-chromen-4-one
CID 156711266
2,2-bis(prop-2-ynyl)indene-1,3-dione
CID 4134651
2-(2-chlorophenyl)-2-[2-(2-chlorophenyl)-1,3-dioxoinden-2-yl]indene-1,3-dione
CID 10052078
2,2-dihydroxyindene-1,3-dione;pyridine
CID 67634501
lithium isoindole-1,3-dione
CID 18764300
hydron;isoindole-1,3-dione
CID 174301362

Frequently Asked Questions

What is the IUPAC name of spiro[indene-2,3'-oxathiirane]-1,3-dione?
The IUPAC name of spiro[indene-2,3'-oxathiirane]-1,3-dione (CID 102009407) is spiro[indene-2,3'-oxathiirane]-1,3-dione.
What is the SMILES notation for spiro[indene-2,3'-oxathiirane]-1,3-dione?
The canonical SMILES for spiro[indene-2,3'-oxathiirane]-1,3-dione is O=C1c2ccccc2C(=O)C12OS2.
What is the InChIKey of spiro[indene-2,3'-oxathiirane]-1,3-dione?
The InChIKey is CAIRGXWPSZVNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O3S/c10-7-5-3-1-2-4-6(5)8(11)9(7)12-13-9/h1-4H.
What are the key properties of spiro[indene-2,3'-oxathiirane]-1,3-dione?
spiro[indene-2,3'-oxathiirane]-1,3-dione has a molecular weight of 192.19 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[indene-2,3'-oxathiirane]-1,3-dione is sourced from PubChem (CID 102009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).