ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

C11H18F2O3S — CID 79946847

IUPACethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H18F2O3S/c1-4-16-8(14)11(12,13)10(15)5-9(2,3)6-17-7-10/h15H,4-7H2,1-3H3
InChIKeyIRSBUATVLMYQEL-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (PubChem CID 79946847) has the molecular formula C11H18F2O3S and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
PubChem CID79946847
Molecular FormulaC11H18F2O3S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Nameethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H18F2O3S/c1-4-16-8(14)11(12,13)10(15)5-9(2,3)6-17-7-10/h15H,4-7H2,1-3H3
InChIKeyIRSBUATVLMYQEL-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.08
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-hydroxy-5,5-dimethylthian-3-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (CID 79946847) is ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate is CCOC(=O)C(F)(F)C1(O)CSCC(C)(C)C1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The InChIKey is IRSBUATVLMYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3S/c1-4-16-8(14)11(12,13)10(15)5-9(2,3)6-17-7-10/h15H,4-7H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate has a molecular weight of 268.32 g/mol, XLogP of 2.08, 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-hydroxy-5,5-dimethylthian-3-yl)acetate is sourced from PubChem (CID 79946847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).