(3-methyl-9-oxothioxanthen-2-yl) acetate

C16H12O3S — CID 2835756

IUPAC(3-methyl-9-oxothioxanthen-2-yl) acetate
SMILESCC(=O)Oc1cc2c(=O)c3ccccc3sc2cc1C
InChIInChI=1S/C16H12O3S/c1-9-7-15-12(8-13(9)19-10(2)17)16(18)11-5-3-4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyXQFGEFRPOHYSNT-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.65
Rot. Bonds1

About (3-methyl-9-oxothioxanthen-2-yl) acetate

(3-methyl-9-oxothioxanthen-2-yl) acetate (PubChem CID 2835756) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (3-methyl-9-oxothioxanthen-2-yl) acetate.

Molecular Properties

Compound Name(3-methyl-9-oxothioxanthen-2-yl) acetate
PubChem CID2835756
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name(3-methyl-9-oxothioxanthen-2-yl) acetate
SMILESCC(=O)Oc1cc2c(=O)c3ccccc3sc2cc1C
InChIInChI=1S/C16H12O3S/c1-9-7-15-12(8-13(9)19-10(2)17)16(18)11-5-3-4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyXQFGEFRPOHYSNT-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-9-oxothioxanthen-2-yl) acetate?
The IUPAC name of (3-methyl-9-oxothioxanthen-2-yl) acetate (CID 2835756) is (3-methyl-9-oxothioxanthen-2-yl) acetate.
What is the SMILES notation for (3-methyl-9-oxothioxanthen-2-yl) acetate?
The canonical SMILES for (3-methyl-9-oxothioxanthen-2-yl) acetate is CC(=O)Oc1cc2c(=O)c3ccccc3sc2cc1C.
What is the InChIKey of (3-methyl-9-oxothioxanthen-2-yl) acetate?
The InChIKey is XQFGEFRPOHYSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-9-7-15-12(8-13(9)19-10(2)17)16(18)11-5-3-4-6-14(11)20-15/h3-8H,1-2H3.
What are the key properties of (3-methyl-9-oxothioxanthen-2-yl) acetate?
(3-methyl-9-oxothioxanthen-2-yl) acetate has a molecular weight of 284.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-9-oxothioxanthen-2-yl) acetate is sourced from PubChem (CID 2835756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).