ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate

C8H13FO3S — CID 79366381

IUPACethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCSC1
InChIInChI=1S/C8H13FO3S/c1-2-12-7(10)6(9)8(11)3-4-13-5-8/h6,11H,2-5H2,1H3
InChIKeyVJNNSYDNIIVREV-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.76
Rot. Bonds3

About ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate

ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate (PubChem CID 79366381) has the molecular formula C8H13FO3S and a molecular weight of 208.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
PubChem CID79366381
Molecular FormulaC8H13FO3S
Molecular Weight208.25 g/mol
Exact Mass208.06
IUPAC Nameethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCSC1
InChIInChI=1S/C8H13FO3S/c1-2-12-7(10)6(9)8(11)3-4-13-5-8/h6,11H,2-5H2,1H3
InChIKeyVJNNSYDNIIVREV-UHFFFAOYSA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.76
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-hydroxythiolan-3-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate (CID 79366381) is ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate is CCOC(=O)C(F)C1(O)CCSC1.
What is the InChIKey of ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate?
The InChIKey is VJNNSYDNIIVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3S/c1-2-12-7(10)6(9)8(11)3-4-13-5-8/h6,11H,2-5H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate?
ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate has a molecular weight of 208.25 g/mol, XLogP of 0.76, 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-hydroxythiolan-3-yl)acetate is sourced from PubChem (CID 79366381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).