ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate

C9H9BrFNO2S — CID 79356785

IUPACethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(Br)cn1
InChIInChI=1S/C9H9BrFNO2S/c1-2-14-9(13)8(11)15-7-4-3-6(10)5-12-7/h3-5,8H,2H2,1H3
InChIKeyQCQHMFUQLLWRKK-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.79
Rot. Bonds4

About ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate

ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate (PubChem CID 79356785) has the molecular formula C9H9BrFNO2S and a molecular weight of 294.14 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate
PubChem CID79356785
Molecular FormulaC9H9BrFNO2S
Molecular Weight294.14 g/mol
Exact Mass292.95
IUPAC Nameethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(Br)cn1
InChIInChI=1S/C9H9BrFNO2S/c1-2-14-9(13)8(11)15-7-4-3-6(10)5-12-7/h3-5,8H,2H2,1H3
InChIKeyQCQHMFUQLLWRKK-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate (CID 79356785) is ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate is CCOC(=O)C(F)Sc1ccc(Br)cn1.
What is the InChIKey of ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate?
The InChIKey is QCQHMFUQLLWRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2S/c1-2-14-9(13)8(11)15-7-4-3-6(10)5-12-7/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate?
ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate has a molecular weight of 294.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-pyridinyl)sulfanyl]-2-fluoroacetate is sourced from PubChem (CID 79356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).