methyl 4-(trifluoromethyl)thiane-4-carboxylate

C8H11F3O2S — CID 83918212

IUPACmethyl 4-(trifluoromethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3O2S/c1-13-6(12)7(8(9,10)11)2-4-14-5-3-7/h2-5H2,1H3
InChIKeyWQGIXQNGCJAUBL-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.24
Rot. Bonds1

About methyl 4-(trifluoromethyl)thiane-4-carboxylate

methyl 4-(trifluoromethyl)thiane-4-carboxylate (PubChem CID 83918212) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)thiane-4-carboxylate
PubChem CID83918212
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Namemethyl 4-(trifluoromethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3O2S/c1-13-6(12)7(8(9,10)11)2-4-14-5-3-7/h2-5H2,1H3
InChIKeyWQGIXQNGCJAUBL-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)thiane-4-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)thiane-4-carboxylate (CID 83918212) is methyl 4-(trifluoromethyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)thiane-4-carboxylate is COC(=O)C1(C(F)(F)F)CCSCC1.
What is the InChIKey of methyl 4-(trifluoromethyl)thiane-4-carboxylate?
The InChIKey is WQGIXQNGCJAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-13-6(12)7(8(9,10)11)2-4-14-5-3-7/h2-5H2,1H3.
What are the key properties of methyl 4-(trifluoromethyl)thiane-4-carboxylate?
methyl 4-(trifluoromethyl)thiane-4-carboxylate has a molecular weight of 228.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)thiane-4-carboxylate is sourced from PubChem (CID 83918212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).