ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate

C8H10BrNO2S — CID 12962617

IUPACethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1cscc1Br
InChIInChI=1S/C8H10BrNO2S/c1-2-12-8(10)7(11)5-3-13-4-6(5)9/h3-4,7,10-11H,2H2,1H3/b10-8-
InChIKeyCZXAMLMPJNCSSD-NTMALXAHSA-N
MW264.14 g/mol
LogP2.56
Rot. Bonds3

About ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate

ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate (PubChem CID 12962617) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate.

Molecular Properties

Compound Nameethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate
PubChem CID12962617
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Nameethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1cscc1Br
InChIInChI=1S/C8H10BrNO2S/c1-2-12-8(10)7(11)5-3-13-4-6(5)9/h3-4,7,10-11H,2H2,1H3/b10-8-
InChIKeyCZXAMLMPJNCSSD-NTMALXAHSA-N
XLogP2.56
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate?
The IUPAC name of ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate (CID 12962617) is ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate.
What is the SMILES notation for ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate?
The canonical SMILES for ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate is [H]/N=C(\OCC)C(O)c1cscc1Br.
What is the InChIKey of ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate?
The InChIKey is CZXAMLMPJNCSSD-NTMALXAHSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-2-12-8(10)7(11)5-3-13-4-6(5)9/h3-4,7,10-11H,2H2,1H3/b10-8-.
What are the key properties of ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate?
ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate has a molecular weight of 264.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate is sourced from PubChem (CID 12962617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).