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

C9H14F2O3S — CID 62873496

IUPACethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCSC1
InChIInChI=1S/C9H14F2O3S/c1-2-14-7(12)9(10,11)8(13)4-3-5-15-6-8/h13H,2-6H2,1H3
InChIKeyIXKJMXQRAXCETK-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.44
Rot. Bonds3

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

ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate (PubChem CID 62873496) has the molecular formula C9H14F2O3S and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
PubChem CID62873496
Molecular FormulaC9H14F2O3S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Nameethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCSC1
InChIInChI=1S/C9H14F2O3S/c1-2-14-7(12)9(10,11)8(13)4-3-5-15-6-8/h13H,2-6H2,1H3
InChIKeyIXKJMXQRAXCETK-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.44
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-hydroxythian-3-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate (CID 62873496) is ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate is CCOC(=O)C(F)(F)C1(O)CCCSC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate?
The InChIKey is IXKJMXQRAXCETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3S/c1-2-14-7(12)9(10,11)8(13)4-3-5-15-6-8/h13H,2-6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate?
ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate has a molecular weight of 240.27 g/mol, XLogP of 1.44, 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-hydroxythian-3-yl)acetate is sourced from PubChem (CID 62873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).