3H-thioxanthene-2,9-dione

C13H8O2S — CID 23311637

IUPAC3H-thioxanthene-2,9-dione
SMILESO=C1C=c2c(sc3ccccc3c2=O)=CC1
InChIInChI=1S/C13H8O2S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-4,6-7H,5H2
InChIKeyUVBAROQUSNNBCJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.80
Rot. Bonds

About 3H-thioxanthene-2,9-dione

3H-thioxanthene-2,9-dione (PubChem CID 23311637) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3H-thioxanthene-2,9-dione.

Molecular Properties

Compound Name3H-thioxanthene-2,9-dione
PubChem CID23311637
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Name3H-thioxanthene-2,9-dione
SMILESO=C1C=c2c(sc3ccccc3c2=O)=CC1
InChIInChI=1S/C13H8O2S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-4,6-7H,5H2
InChIKeyUVBAROQUSNNBCJ-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-thioxanthene-2,9-dione?
The IUPAC name of 3H-thioxanthene-2,9-dione (CID 23311637) is 3H-thioxanthene-2,9-dione.
What is the SMILES notation for 3H-thioxanthene-2,9-dione?
The canonical SMILES for 3H-thioxanthene-2,9-dione is O=C1C=c2c(sc3ccccc3c2=O)=CC1.
What is the InChIKey of 3H-thioxanthene-2,9-dione?
The InChIKey is UVBAROQUSNNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-4,6-7H,5H2.
What are the key properties of 3H-thioxanthene-2,9-dione?
3H-thioxanthene-2,9-dione has a molecular weight of 228.27 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-thioxanthene-2,9-dione is sourced from PubChem (CID 23311637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).