2-(9H-thioxanthen-9-yl)propanedioic acid

C16H12O4S — CID 2876547

IUPAC2-(9H-thioxanthen-9-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12O4S/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKeyXJHMYBULNXIJIV-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.07
Rot. Bonds3

About 2-(9H-thioxanthen-9-yl)propanedioic acid

2-(9H-thioxanthen-9-yl)propanedioic acid (PubChem CID 2876547) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(9H-thioxanthen-9-yl)propanedioic acid.

Molecular Properties

Compound Name2-(9H-thioxanthen-9-yl)propanedioic acid
PubChem CID2876547
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name2-(9H-thioxanthen-9-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12O4S/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKeyXJHMYBULNXIJIV-UHFFFAOYSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-thioxanthen-9-yl)propanedioic acid?
The IUPAC name of 2-(9H-thioxanthen-9-yl)propanedioic acid (CID 2876547) is 2-(9H-thioxanthen-9-yl)propanedioic acid.
What is the SMILES notation for 2-(9H-thioxanthen-9-yl)propanedioic acid?
The canonical SMILES for 2-(9H-thioxanthen-9-yl)propanedioic acid is O=C(O)C(C(=O)O)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(9H-thioxanthen-9-yl)propanedioic acid?
The InChIKey is XJHMYBULNXIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20).
What are the key properties of 2-(9H-thioxanthen-9-yl)propanedioic acid?
2-(9H-thioxanthen-9-yl)propanedioic acid has a molecular weight of 300.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-thioxanthen-9-yl)propanedioic acid is sourced from PubChem (CID 2876547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).