ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate

C14H17FO4S — CID 70377801

IUPACethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)c2ccc(F)cc21
InChIInChI=1S/C14H17FO4S/c1-3-19-13(16)8-14(17)7-9(2)20(18)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-,20?/m1/s1
InChIKeyWCNFWZNKGJAFMX-CRHKHEIFSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds3

About ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate

ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate (PubChem CID 70377801) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate
PubChem CID70377801
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)c2ccc(F)cc21
InChIInChI=1S/C14H17FO4S/c1-3-19-13(16)8-14(17)7-9(2)20(18)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-,20?/m1/s1
InChIKeyWCNFWZNKGJAFMX-CRHKHEIFSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate (CID 70377801) is ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate is CCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate?
The InChIKey is WCNFWZNKGJAFMX-CRHKHEIFSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-3-19-13(16)8-14(17)7-9(2)20(18)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-,20?/m1/s1.
What are the key properties of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate?
ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate has a molecular weight of 300.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate is sourced from PubChem (CID 70377801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).