10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one

C21H18O2S — CID 173468117

IUPAC10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one
SMILESCCOc1cccc(S2=C3C=CC=CC3C(=O)c3ccccc32)c1
InChIInChI=1S/C21H18O2S/c1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24/h3-14,17H,2H2,1H3
InChIKeyISPDYMIZXNTZET-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.88
Rot. Bonds3

About 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one

10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one (PubChem CID 173468117) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one.

Molecular Properties

Compound Name10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one
PubChem CID173468117
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one
SMILESCCOc1cccc(S2=C3C=CC=CC3C(=O)c3ccccc32)c1
InChIInChI=1S/C21H18O2S/c1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24/h3-14,17H,2H2,1H3
InChIKeyISPDYMIZXNTZET-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one 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 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one?
The IUPAC name of 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one (CID 173468117) is 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one.
What is the SMILES notation for 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one?
The canonical SMILES for 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one is CCOc1cccc(S2=C3C=CC=CC3C(=O)c3ccccc32)c1.
What is the InChIKey of 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one?
The InChIKey is ISPDYMIZXNTZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24/h3-14,17H,2H2,1H3.
What are the key properties of 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one?
10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one has a molecular weight of 334.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one is sourced from PubChem (CID 173468117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).