ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate

C14H19F3O2S — CID 130293096

IUPACethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)S(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-5-19-13(18)10(2)20(3,4)12-8-6-11(7-9-12)14(15,16)17/h6-10H,5H2,1-4H3/t10-/m1/s1
InChIKeyFRUNEBJYFGKHHC-SNVBAGLBSA-N
MW308.37 g/mol
LogP4.08
Rot. Bonds4

About ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate

ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate (PubChem CID 130293096) has the molecular formula C14H19F3O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate
PubChem CID130293096
Molecular FormulaC14H19F3O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Nameethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)S(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-5-19-13(18)10(2)20(3,4)12-8-6-11(7-9-12)14(15,16)17/h6-10H,5H2,1-4H3/t10-/m1/s1
InChIKeyFRUNEBJYFGKHHC-SNVBAGLBSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate (CID 130293096) is ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate is CCOC(=O)[C@@H](C)S(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate?
The InChIKey is FRUNEBJYFGKHHC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19F3O2S/c1-5-19-13(18)10(2)20(3,4)12-8-6-11(7-9-12)14(15,16)17/h6-10H,5H2,1-4H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate?
ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate has a molecular weight of 308.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]propanoate is sourced from PubChem (CID 130293096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).