methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C16H17FO4S — CID 90335639

IUPACmethyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1CCSc1ccc(F)cc1
InChIInChI=1S/C16H17FO4S/c1-21-16(20)15-10(8-12(18)9-14(15)19)6-7-22-13-4-2-11(17)3-5-13/h2-5,9-10,15,19H,6-8H2,1H3
InChIKeyHRUBYLTVVVXXPI-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.13
Rot. Bonds5

About methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 90335639) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID90335639
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Namemethyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC(=O)CC1CCSc1ccc(F)cc1
InChIInChI=1S/C16H17FO4S/c1-21-16(20)15-10(8-12(18)9-14(15)19)6-7-22-13-4-2-11(17)3-5-13/h2-5,9-10,15,19H,6-8H2,1H3
InChIKeyHRUBYLTVVVXXPI-UHFFFAOYSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 90335639) is methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(O)=CC(=O)CC1CCSc1ccc(F)cc1.
What is the InChIKey of methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is HRUBYLTVVVXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-21-16(20)15-10(8-12(18)9-14(15)19)6-7-22-13-4-2-11(17)3-5-13/h2-5,9-10,15,19H,6-8H2,1H3.
What are the key properties of methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 90335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).