ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate

C15H15F3O3S — CID 69340933

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate
SMILESCCOC(=O)C(O)(CC1=CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-2-21-13(19)14(20,15(16,17)18)9-10-7-8-22-12-6-4-3-5-11(10)12/h3-7,20H,2,8-9H2,1H3
InChIKeyAXCPCVBRKSIWLG-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.42
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate (PubChem CID 69340933) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate
PubChem CID69340933
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate
SMILESCCOC(=O)C(O)(CC1=CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-2-21-13(19)14(20,15(16,17)18)9-10-7-8-22-12-6-4-3-5-11(10)12/h3-7,20H,2,8-9H2,1H3
InChIKeyAXCPCVBRKSIWLG-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate (CID 69340933) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate is CCOC(=O)C(O)(CC1=CCSc2ccccc21)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate?
The InChIKey is AXCPCVBRKSIWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-2-21-13(19)14(20,15(16,17)18)9-10-7-8-22-12-6-4-3-5-11(10)12/h3-7,20H,2,8-9H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate has a molecular weight of 332.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate is sourced from PubChem (CID 69340933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).