5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one

C18H19FO3S — CID 70193115

IUPAC5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one
SMILESCCC1CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1
InChIInChI=1S/C18H19FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-8,10,14-15,21H,3,9H2,1-2H3
InChIKeyJEDKGORZBRUHGI-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.77
Rot. Bonds4

About 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one

5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one (PubChem CID 70193115) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one
PubChem CID70193115
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one
SMILESCCC1CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1
InChIInChI=1S/C18H19FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-8,10,14-15,21H,3,9H2,1-2H3
InChIKeyJEDKGORZBRUHGI-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one?
The IUPAC name of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one (CID 70193115) is 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one.
What is the SMILES notation for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one?
The canonical SMILES for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one is CCC1CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1.
What is the InChIKey of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one?
The InChIKey is JEDKGORZBRUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-8,10,14-15,21H,3,9H2,1-2H3.
What are the key properties of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one?
5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one has a molecular weight of 334.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]oxolan-2-one is sourced from PubChem (CID 70193115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).