ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate

C9H15FO3S — CID 79366098

IUPACethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCSCC1
InChIInChI=1S/C9H15FO3S/c1-2-13-8(11)7(10)9(12)3-5-14-6-4-9/h7,12H,2-6H2,1H3
InChIKeyOOZOCLVXBAOEFS-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate

ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate (PubChem CID 79366098) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
PubChem CID79366098
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCSCC1
InChIInChI=1S/C9H15FO3S/c1-2-13-8(11)7(10)9(12)3-5-14-6-4-9/h7,12H,2-6H2,1H3
InChIKeyOOZOCLVXBAOEFS-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.15
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-(4-hydroxythian-4-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate (CID 79366098) is ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate is CCOC(=O)C(F)C1(O)CCSCC1.
What is the InChIKey of ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate?
The InChIKey is OOZOCLVXBAOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-2-13-8(11)7(10)9(12)3-5-14-6-4-9/h7,12H,2-6H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate?
ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate has a molecular weight of 222.28 g/mol, XLogP of 1.15, 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-(4-hydroxythian-4-yl)acetate is sourced from PubChem (CID 79366098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).