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

C14H17FO5S — CID 70377776

IUPACethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H17FO5S/c1-3-20-13(16)8-14(17)7-9(2)21(18,19)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-/m1/s1
InChIKeyWLYXXQJVIFCGEM-YMTOWFKASA-N
MW316.35 g/mol
LogP1.53
Rot. Bonds3

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

ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate (PubChem CID 70377776) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate
PubChem CID70377776
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Nameethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H17FO5S/c1-3-20-13(16)8-14(17)7-9(2)21(18,19)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-/m1/s1
InChIKeyWLYXXQJVIFCGEM-YMTOWFKASA-N
XLogP1.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate (CID 70377776) is ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate is CCOC(=O)C[C@]1(O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate?
The InChIKey is WLYXXQJVIFCGEM-YMTOWFKASA-N. The full InChI is InChI=1S/C14H17FO5S/c1-3-20-13(16)8-14(17)7-9(2)21(18,19)12-5-4-10(15)6-11(12)14/h4-6,9,17H,3,7-8H2,1-2H3/t9-,14-/m1/s1.
What are the key properties of ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate?
ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate has a molecular weight of 316.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate is sourced from PubChem (CID 70377776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).