9H-thioxanthene-9-carbaldehyde

C14H10OS — CID 19958681

IUPAC9H-thioxanthene-9-carbaldehyde
SMILESO=CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C14H10OS/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9,12H
InChIKeyKFSNCEZMWWWSKZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.48
Rot. Bonds1

About 9H-thioxanthene-9-carbaldehyde

9H-thioxanthene-9-carbaldehyde (PubChem CID 19958681) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 9H-thioxanthene-9-carbaldehyde.

Molecular Properties

Compound Name9H-thioxanthene-9-carbaldehyde
PubChem CID19958681
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name9H-thioxanthene-9-carbaldehyde
SMILESO=CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C14H10OS/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9,12H
InChIKeyKFSNCEZMWWWSKZ-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 9H-thioxanthene-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-thioxanthene-9-carbaldehyde?
The IUPAC name of 9H-thioxanthene-9-carbaldehyde (CID 19958681) is 9H-thioxanthene-9-carbaldehyde.
What is the SMILES notation for 9H-thioxanthene-9-carbaldehyde?
The canonical SMILES for 9H-thioxanthene-9-carbaldehyde is O=CC1c2ccccc2Sc2ccccc21.
What is the InChIKey of 9H-thioxanthene-9-carbaldehyde?
The InChIKey is KFSNCEZMWWWSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9,12H.
What are the key properties of 9H-thioxanthene-9-carbaldehyde?
9H-thioxanthene-9-carbaldehyde has a molecular weight of 226.30 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-thioxanthene-9-carbaldehyde is sourced from PubChem (CID 19958681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).