ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate

C8H12F2O3S — CID 62396193

IUPACethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCSC1
InChIInChI=1S/C8H12F2O3S/c1-2-13-6(11)8(9,10)7(12)3-4-14-5-7/h12H,2-5H2,1H3
InChIKeyPBMLJUQQNMNWSR-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.05
Rot. Bonds3

About ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate

ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate (PubChem CID 62396193) has the molecular formula C8H12F2O3S and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate
PubChem CID62396193
Molecular FormulaC8H12F2O3S
Molecular Weight226.24 g/mol
Exact Mass226.05
IUPAC Nameethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCSC1
InChIInChI=1S/C8H12F2O3S/c1-2-13-6(11)8(9,10)7(12)3-4-14-5-7/h12H,2-5H2,1H3
InChIKeyPBMLJUQQNMNWSR-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate (CID 62396193) is ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate is CCOC(=O)C(F)(F)C1(O)CCSC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate?
The InChIKey is PBMLJUQQNMNWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3S/c1-2-13-6(11)8(9,10)7(12)3-4-14-5-7/h12H,2-5H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate?
ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate has a molecular weight of 226.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate is sourced from PubChem (CID 62396193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).