2-thioxanthen-9-ylideneindene-1,3-dione

C22H12O2S — CID 13119358

IUPAC2-thioxanthen-9-ylideneindene-1,3-dione
SMILESO=C1C(=C2c3ccccc3Sc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H12O2S/c23-21-13-7-1-2-8-14(13)22(24)20(21)19-15-9-3-5-11-17(15)25-18-12-6-4-10-16(18)19/h1-12H
InChIKeyHLGPFEKPJSBQNO-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.03
Rot. Bonds

About 2-thioxanthen-9-ylideneindene-1,3-dione

2-thioxanthen-9-ylideneindene-1,3-dione (PubChem CID 13119358) has the molecular formula C22H12O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-thioxanthen-9-ylideneindene-1,3-dione.

Molecular Properties

Compound Name2-thioxanthen-9-ylideneindene-1,3-dione
PubChem CID13119358
Molecular FormulaC22H12O2S
Molecular Weight340.40 g/mol
Exact Mass340.06
IUPAC Name2-thioxanthen-9-ylideneindene-1,3-dione
SMILESO=C1C(=C2c3ccccc3Sc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H12O2S/c23-21-13-7-1-2-8-14(13)22(24)20(21)19-15-9-3-5-11-17(15)25-18-12-6-4-10-16(18)19/h1-12H
InChIKeyHLGPFEKPJSBQNO-UHFFFAOYSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', '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-thioxanthen-9-ylideneindene-1,3-dione?
The IUPAC name of 2-thioxanthen-9-ylideneindene-1,3-dione (CID 13119358) is 2-thioxanthen-9-ylideneindene-1,3-dione.
What is the SMILES notation for 2-thioxanthen-9-ylideneindene-1,3-dione?
The canonical SMILES for 2-thioxanthen-9-ylideneindene-1,3-dione is O=C1C(=C2c3ccccc3Sc3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-thioxanthen-9-ylideneindene-1,3-dione?
The InChIKey is HLGPFEKPJSBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2S/c23-21-13-7-1-2-8-14(13)22(24)20(21)19-15-9-3-5-11-17(15)25-18-12-6-4-10-16(18)19/h1-12H.
What are the key properties of 2-thioxanthen-9-ylideneindene-1,3-dione?
2-thioxanthen-9-ylideneindene-1,3-dione has a molecular weight of 340.40 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thioxanthen-9-ylideneindene-1,3-dione is sourced from PubChem (CID 13119358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).