ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate

C10H8F2N2O2S — CID 118647002

IUPACethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC#N)cn1
InChIInChI=1S/C10H8F2N2O2S/c1-2-16-9(15)10(11,12)8-4-3-7(5-14-8)17-6-13/h3-5H,2H2,1H3
InChIKeyZKEUIJZZGUNWNJ-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate

ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate (PubChem CID 118647002) has the molecular formula C10H8F2N2O2S and a molecular weight of 258.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate
PubChem CID118647002
Molecular FormulaC10H8F2N2O2S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Nameethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC#N)cn1
InChIInChI=1S/C10H8F2N2O2S/c1-2-16-9(15)10(11,12)8-4-3-7(5-14-8)17-6-13/h3-5H,2H2,1H3
InChIKeyZKEUIJZZGUNWNJ-UHFFFAOYSA-N
XLogP2.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate (CID 118647002) is ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate is CCOC(=O)C(F)(F)c1ccc(SC#N)cn1.
What is the InChIKey of ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate?
The InChIKey is ZKEUIJZZGUNWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S/c1-2-16-9(15)10(11,12)8-4-3-7(5-14-8)17-6-13/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate?
ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate has a molecular weight of 258.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(5-thiocyanato-2-pyridinyl)acetate is sourced from PubChem (CID 118647002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).