methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate

C14H19FO3S — CID 134876405

IUPACmethyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(F)(SC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C14H19FO3S/c1-13(2,3)19-14(15,12(17)18-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3
InChIKeyQUIZJYDRFARWLH-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate

methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate (PubChem CID 134876405) has the molecular formula C14H19FO3S and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
PubChem CID134876405
Molecular FormulaC14H19FO3S
Molecular Weight286.37 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(F)(SC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C14H19FO3S/c1-13(2,3)19-14(15,12(17)18-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3
InChIKeyQUIZJYDRFARWLH-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate (CID 134876405) is methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate is COC(=O)C(F)(SC(C)(C)C)C(O)c1ccccc1.
What is the InChIKey of methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The InChIKey is QUIZJYDRFARWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3S/c1-13(2,3)19-14(15,12(17)18-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3.
What are the key properties of methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate has a molecular weight of 286.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 134876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).