methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate

C17H11F3O2S2 — CID 134928702

IUPACmethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SC12c1ccccc1Sc1ccccc12
InChIInChI=1S/C17H11F3O2S2/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3
InChIKeyZLSQEJWAOJICPC-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.62
Rot. Bonds1

About methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate

methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate (PubChem CID 134928702) has the molecular formula C17H11F3O2S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
PubChem CID134928702
Molecular FormulaC17H11F3O2S2
Molecular Weight368.40 g/mol
Exact Mass368.02
IUPAC Namemethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SC12c1ccccc1Sc1ccccc12
InChIInChI=1S/C17H11F3O2S2/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3
InChIKeyZLSQEJWAOJICPC-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
CID 15263205
Methyl 3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 134927987
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
Methyl [2-(2,5-difluorobenzylthio)phenyl]acetate
CID 53706799
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
Tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate
CID 15263206
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 (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 15258334

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate (CID 134928702) is methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate is COC(=O)C1(C(F)(F)F)SC12c1ccccc1Sc1ccccc12.
What is the InChIKey of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate?
The InChIKey is ZLSQEJWAOJICPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2S2/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate?
methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate is sourced from PubChem (CID 134928702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).