ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate

C10H17FO3S — CID 79951279

IUPACethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCCSC1C
InChIInChI=1S/C10H17FO3S/c1-3-14-9(12)8(11)10(13)5-4-6-15-7(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyBYTWRDWODVZAHM-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate

ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate (PubChem CID 79951279) has the molecular formula C10H17FO3S and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
PubChem CID79951279
Molecular FormulaC10H17FO3S
Molecular Weight236.31 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCCSC1C
InChIInChI=1S/C10H17FO3S/c1-3-14-9(12)8(11)10(13)5-4-6-15-7(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyBYTWRDWODVZAHM-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.53
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-2-methylthian-3-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate (CID 79951279) is ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate is CCOC(=O)C(F)C1(O)CCCSC1C.
What is the InChIKey of ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
The InChIKey is BYTWRDWODVZAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO3S/c1-3-14-9(12)8(11)10(13)5-4-6-15-7(10)2/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate has a molecular weight of 236.31 g/mol, XLogP of 1.53, 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-2-methylthian-3-yl)acetate is sourced from PubChem (CID 79951279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).