(9-oxothioxanthen-3-yl) acetate

C15H10O3S — CID 147267913

IUPAC(9-oxothioxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C15H10O3S/c1-9(16)18-10-6-7-12-14(8-10)19-13-5-3-2-4-11(13)15(12)17/h2-8H,1H3
InChIKeyCPVTWUIFXQUXFH-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.34
Rot. Bonds1

About (9-oxothioxanthen-3-yl) acetate

(9-oxothioxanthen-3-yl) acetate (PubChem CID 147267913) has the molecular formula C15H10O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is (9-oxothioxanthen-3-yl) acetate.

Molecular Properties

Compound Name(9-oxothioxanthen-3-yl) acetate
PubChem CID147267913
Molecular FormulaC15H10O3S
Molecular Weight270.31 g/mol
Exact Mass270.04
IUPAC Name(9-oxothioxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C15H10O3S/c1-9(16)18-10-6-7-12-14(8-10)19-13-5-3-2-4-11(13)15(12)17/h2-8H,1H3
InChIKeyCPVTWUIFXQUXFH-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(9-oxothioxanthen-3-yl)acetamide
CID 139971728
triphenylen-2-yl acetate;hydrochloride
CID 142787711
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
CID 174036817
CID 174036817
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
9-oxothioxanthene-3-carboxamide
CID 10848607
[(9-oxothioxanthen-2-yl)amino] acetate
CID 175296260
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
2-ethoxythioxanthen-9-one
CID 14150410
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
CID 87090572
ethyl 3-amino-9-oxothioxanthene-2-carboxylate
CID 175165934
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300

Frequently Asked Questions

What is the IUPAC name of (9-oxothioxanthen-3-yl) acetate?
The IUPAC name of (9-oxothioxanthen-3-yl) acetate (CID 147267913) is (9-oxothioxanthen-3-yl) acetate.
What is the SMILES notation for (9-oxothioxanthen-3-yl) acetate?
The canonical SMILES for (9-oxothioxanthen-3-yl) acetate is CC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of (9-oxothioxanthen-3-yl) acetate?
The InChIKey is CPVTWUIFXQUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3S/c1-9(16)18-10-6-7-12-14(8-10)19-13-5-3-2-4-11(13)15(12)17/h2-8H,1H3.
What are the key properties of (9-oxothioxanthen-3-yl) acetate?
(9-oxothioxanthen-3-yl) acetate has a molecular weight of 270.31 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxothioxanthen-3-yl) acetate is sourced from PubChem (CID 147267913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).