[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate

C8H9F3O2S — CID 154711541

IUPAC[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CS[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H9F3O2S/c1-5(12)13-6-2-3-14-7(4-6)8(9,10)11/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeyCJISGYJMDYPHGQ-RNFRBKRXSA-N
MW226.22 g/mol
LogP2.50
Rot. Bonds1

About [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate

[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate (PubChem CID 154711541) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate
PubChem CID154711541
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CS[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H9F3O2S/c1-5(12)13-6-2-3-14-7(4-6)8(9,10)11/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeyCJISGYJMDYPHGQ-RNFRBKRXSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate?
The IUPAC name of [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate (CID 154711541) is [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate.
What is the SMILES notation for [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate?
The canonical SMILES for [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate is CC(=O)O[C@@H]1C=CS[C@@H](C(F)(F)F)C1.
What is the InChIKey of [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate?
The InChIKey is CJISGYJMDYPHGQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-5(12)13-6-2-3-14-7(4-6)8(9,10)11/h2-3,6-7H,4H2,1H3/t6-,7-/m1/s1.
What are the key properties of [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate?
[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate has a molecular weight of 226.22 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate is sourced from PubChem (CID 154711541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).