10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid

C21H18O5S — CID 70430303

IUPAC10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid
SMILESC=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c2c1Cc1ccccc1S2=O
InChIInChI=1S/C21H18O5S/c1-3-7-13-14(8-4-2)17(20(22)23)18(21(24)25)19-15(13)11-12-9-5-6-10-16(12)27(19)26/h3-6,9-10H,1-2,7-8,11H2,(H,22,23)(H,24,25)
InChIKeyDVADERPNFPZEOI-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.61
Rot. Bonds6

About 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid

10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid (PubChem CID 70430303) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid
PubChem CID70430303
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid
SMILESC=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c2c1Cc1ccccc1S2=O
InChIInChI=1S/C21H18O5S/c1-3-7-13-14(8-4-2)17(20(22)23)18(21(24)25)19-15(13)11-12-9-5-6-10-16(12)27(19)26/h3-6,9-10H,1-2,7-8,11H2,(H,22,23)(H,24,25)
InChIKeyDVADERPNFPZEOI-UHFFFAOYSA-N
XLogP3.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid?
The IUPAC name of 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid (CID 70430303) is 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid.
What is the SMILES notation for 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid?
The canonical SMILES for 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid is C=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c2c1Cc1ccccc1S2=O.
What is the InChIKey of 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid?
The InChIKey is DVADERPNFPZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-3-7-13-14(8-4-2)17(20(22)23)18(21(24)25)19-15(13)11-12-9-5-6-10-16(12)27(19)26/h3-6,9-10H,1-2,7-8,11H2,(H,22,23)(H,24,25).
What are the key properties of 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid?
10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid is sourced from PubChem (CID 70430303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).