ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate

C10H16F2O3S — CID 79952367

IUPACethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCSC1C
InChIInChI=1S/C10H16F2O3S/c1-3-15-8(13)10(11,12)9(14)5-4-6-16-7(9)2/h7,14H,3-6H2,1-2H3
InChIKeyYOPRBAGKYFKQRL-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.83
Rot. Bonds3

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

ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate (PubChem CID 79952367) has the molecular formula C10H16F2O3S and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
PubChem CID79952367
Molecular FormulaC10H16F2O3S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Nameethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCSC1C
InChIInChI=1S/C10H16F2O3S/c1-3-15-8(13)10(11,12)9(14)5-4-6-16-7(9)2/h7,14H,3-6H2,1-2H3
InChIKeyYOPRBAGKYFKQRL-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.83
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-2-methylthian-3-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate (CID 79952367) is ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate is CCOC(=O)C(F)(F)C1(O)CCCSC1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
The InChIKey is YOPRBAGKYFKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3S/c1-3-15-8(13)10(11,12)9(14)5-4-6-16-7(9)2/h7,14H,3-6H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate?
ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate has a molecular weight of 254.30 g/mol, XLogP of 1.83, 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-2-methylthian-3-yl)acetate is sourced from PubChem (CID 79952367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).