diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate

C21H20O5S — CID 164913336

IUPACdiethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCC
InChIInChI=1S/C21H20O5S/c1-3-25-20(23)16(21(24)26-4-2)12-13-9-10-18-15(11-13)19(22)14-7-5-6-8-17(14)27-18/h5-11,16H,3-4,12H2,1-2H3
InChIKeySUIXEJDUHWCPEV-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.70
Rot. Bonds6

About diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate

diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate (PubChem CID 164913336) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
PubChem CID164913336
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Namediethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCC
InChIInChI=1S/C21H20O5S/c1-3-25-20(23)16(21(24)26-4-2)12-13-9-10-18-15(11-13)19(22)14-7-5-6-8-17(14)27-18/h5-11,16H,3-4,12H2,1-2H3
InChIKeySUIXEJDUHWCPEV-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913335
ethyl 3-amino-9-oxothioxanthene-2-carboxylate
CID 175165934
2-ethoxythioxanthen-9-one
CID 14150410
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
3-butylthioxanthen-9-one
CID 122699511
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate (CID 164913336) is diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate is CCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The InChIKey is SUIXEJDUHWCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-3-25-20(23)16(21(24)26-4-2)12-13-9-10-18-15(11-13)19(22)14-7-5-6-8-17(14)27-18/h5-11,16H,3-4,12H2,1-2H3.
What are the key properties of diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate has a molecular weight of 384.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate is sourced from PubChem (CID 164913336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).