ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

C11H19FO3S — CID 79947661

IUPACethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H19FO3S/c1-4-15-9(13)8(12)11(14)5-10(2,3)6-16-7-11/h8,14H,4-7H2,1-3H3
InChIKeyWUFFAUFXEUKHRS-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.78
Rot. Bonds3

About ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (PubChem CID 79947661) has the molecular formula C11H19FO3S and a molecular weight of 250.33 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
PubChem CID79947661
Molecular FormulaC11H19FO3S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Nameethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H19FO3S/c1-4-15-9(13)8(12)11(14)5-10(2,3)6-16-7-11/h8,14H,4-7H2,1-3H3
InChIKeyWUFFAUFXEUKHRS-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (CID 79947661) is ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate is CCOC(=O)C(F)C1(O)CSCC(C)(C)C1.
What is the InChIKey of ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The InChIKey is WUFFAUFXEUKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO3S/c1-4-15-9(13)8(12)11(14)5-10(2,3)6-16-7-11/h8,14H,4-7H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate has a molecular weight of 250.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate is sourced from PubChem (CID 79947661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).