methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate

C8H9F3O2S — CID 53310625

IUPACmethyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC=CCS1
InChIInChI=1S/C8H9F3O2S/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3
InChIKeyFXUKJUBTKAPHGN-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.15
Rot. Bonds1

About methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate

methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 53310625) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate
PubChem CID53310625
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Namemethyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC=CCS1
InChIInChI=1S/C8H9F3O2S/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3
InChIKeyFXUKJUBTKAPHGN-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate (CID 53310625) is methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate is COC(=O)C1(C(F)(F)F)CC=CCS1.
What is the InChIKey of methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is FXUKJUBTKAPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3.
What are the key properties of methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate?
methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 226.22 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 53310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).