2-(1,3-dithiolan-2-ylidene)indene-1,3-dione

C12H8O2S2 — CID 821563

IUPAC2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
SMILESO=C1C(=C2SCCS2)C(=O)c2ccccc21
InChIInChI=1S/C12H8O2S2/c13-10-7-3-1-2-4-8(7)11(14)9(10)12-15-5-6-16-12/h1-4H,5-6H2
InChIKeyIZHFRBMHFUUFLG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.76
Rot. Bonds

About 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione

2-(1,3-dithiolan-2-ylidene)indene-1,3-dione (PubChem CID 821563) has the molecular formula C12H8O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
PubChem CID821563
Molecular FormulaC12H8O2S2
Molecular Weight248.33 g/mol
Exact Mass248.00
IUPAC Name2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
SMILESO=C1C(=C2SCCS2)C(=O)c2ccccc21
InChIInChI=1S/C12H8O2S2/c13-10-7-3-1-2-4-8(7)11(14)9(10)12-15-5-6-16-12/h1-4H,5-6H2
InChIKeyIZHFRBMHFUUFLG-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione (CID 821563) is 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione is O=C1C(=C2SCCS2)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione?
The InChIKey is IZHFRBMHFUUFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S2/c13-10-7-3-1-2-4-8(7)11(14)9(10)12-15-5-6-16-12/h1-4H,5-6H2.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione?
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione has a molecular weight of 248.33 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)indene-1,3-dione is sourced from PubChem (CID 821563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).