2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate

C22H15ClO4S — CID 174970680

IUPAC2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate
SMILESCOC(=O)C(=O)c1ccccc1.O=c1c2ccccc2sc2ccc(Cl)cc12
InChIInChI=1S/C13H7ClOS.C9H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-12-9(11)8(10)7-5-3-2-4-6-7/h1-7H;2-6H,1H3
InChIKeyAEAANCXSOMRLRW-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.11
Rot. Bonds2

About 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate

2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate (PubChem CID 174970680) has the molecular formula C22H15ClO4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate
PubChem CID174970680
Molecular FormulaC22H15ClO4S
Molecular Weight410.88 g/mol
Exact Mass410.04
IUPAC Name2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate
SMILESCOC(=O)C(=O)c1ccccc1.O=c1c2ccccc2sc2ccc(Cl)cc12
InChIInChI=1S/C13H7ClOS.C9H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-12-9(11)8(10)7-5-3-2-4-6-7/h1-7H;2-6H,1H3
InChIKeyAEAANCXSOMRLRW-UHFFFAOYSA-N
XLogP5.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate?
The IUPAC name of 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate (CID 174970680) is 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate.
What is the SMILES notation for 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate?
The canonical SMILES for 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate is COC(=O)C(=O)c1ccccc1.O=c1c2ccccc2sc2ccc(Cl)cc12.
What is the InChIKey of 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate?
The InChIKey is AEAANCXSOMRLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClOS.C9H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-12-9(11)8(10)7-5-3-2-4-6-7/h1-7H;2-6H,1H3.
What are the key properties of 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate?
2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate has a molecular weight of 410.88 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate is sourced from PubChem (CID 174970680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).