tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate

C23H20O8S3 — CID 15263206

IUPACtetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC(C(=O)OC)(C(=O)OC)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C23H20O8S3/c1-28-17(24)22(18(25)29-2)21(33-23(34-22,19(26)30-3)20(27)31-4)13-9-5-7-11-15(13)32-16-12-8-6-10-14(16)21/h5-12H,1-4H3
InChIKeyZRPYWUNVSPNPMB-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.00
Rot. Bonds4

About tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate

tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate (PubChem CID 15263206) has the molecular formula C23H20O8S3 and a molecular weight of 520.61 g/mol. Its IUPAC name is tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate
PubChem CID15263206
Molecular FormulaC23H20O8S3
Molecular Weight520.61 g/mol
Exact Mass520.03
IUPAC Nametetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC(C(=O)OC)(C(=O)OC)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C23H20O8S3/c1-28-17(24)22(18(25)29-2)21(33-23(34-22,19(26)30-3)20(27)31-4)13-9-5-7-11-15(13)32-16-12-8-6-10-14(16)21/h5-12H,1-4H3
InChIKeyZRPYWUNVSPNPMB-UHFFFAOYSA-N
XLogP3.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
CID 15263205
Methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
CID 134928702
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
CID 134936869
CID 134936869
dimethyl (3aS)-3a,4-dihydro-3H-cyclopenta[c]thiochromene-2,2-dicarboxylate
CID 168328719
ethyl (2R)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630622
ethyl (2S)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630623
methyl (2S)-2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
CID 15258331
methyl (2R)-2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
CID 101995448
2-(9H-thioxanthen-9-yl)propanedioic acid
CID 2876547
Methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 3668483

Frequently Asked Questions

What is the IUPAC name of tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate?
The IUPAC name of tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate (CID 15263206) is tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate.
What is the SMILES notation for tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate?
The canonical SMILES for tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate is COC(=O)C1(C(=O)OC)SC(C(=O)OC)(C(=O)OC)C2(S1)c1ccccc1Sc1ccccc12.
What is the InChIKey of tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate?
The InChIKey is ZRPYWUNVSPNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8S3/c1-28-17(24)22(18(25)29-2)21(33-23(34-22,19(26)30-3)20(27)31-4)13-9-5-7-11-15(13)32-16-12-8-6-10-14(16)21/h5-12H,1-4H3.
What are the key properties of tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate?
tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate is sourced from PubChem (CID 15263206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).