dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate

C18H14O4S2 — CID 15263205

IUPACdimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC12c1ccccc1Sc1ccccc12
InChIInChI=1S/C18H14O4S2/c1-21-15(19)18(16(20)22-2)17(24-18)11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)17/h3-10H,1-2H3
InChIKeyREYMGPYIOLVZLP-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.23
Rot. Bonds2

About dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate

dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate (PubChem CID 15263205) has the molecular formula C18H14O4S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
PubChem CID15263205
Molecular FormulaC18H14O4S2
Molecular Weight358.44 g/mol
Exact Mass358.03
IUPAC Namedimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC12c1ccccc1Sc1ccccc12
InChIInChI=1S/C18H14O4S2/c1-21-15(19)18(16(20)22-2)17(24-18)11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)17/h3-10H,1-2H3
InChIKeyREYMGPYIOLVZLP-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate?
The IUPAC name of dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate (CID 15263205) is dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate.
What is the SMILES notation for dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate?
The canonical SMILES for dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)SC12c1ccccc1Sc1ccccc12.
What is the InChIKey of dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate?
The InChIKey is REYMGPYIOLVZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S2/c1-21-15(19)18(16(20)22-2)17(24-18)11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)17/h3-10H,1-2H3.
What are the key properties of dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate?
dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate is sourced from PubChem (CID 15263205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).