2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile

C8H8BrNOS — CID 115381456

IUPAC2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile
SMILESCCOC(C#N)c1sccc1Br
InChIInChI=1S/C8H8BrNOS/c1-2-11-7(5-10)8-6(9)3-4-12-8/h3-4,7H,2H2,1H3
InChIKeyKOJBGLYOGLMBKG-UHFFFAOYSA-N
MW246.13 g/mol
LogP3.11
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile

2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile (PubChem CID 115381456) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile
PubChem CID115381456
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile
SMILESCCOC(C#N)c1sccc1Br
InChIInChI=1S/C8H8BrNOS/c1-2-11-7(5-10)8-6(9)3-4-12-8/h3-4,7H,2H2,1H3
InChIKeyKOJBGLYOGLMBKG-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-N,N-diethylethane-1,2-diamine
CID 115380264
2-(diethoxymethyl)-3-methylthiophene
CID 146004797
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile
CID 131189229
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
1-(3-bromothiophen-2-yl)-2-ethoxy-2-methylpropan-1-amine
CID 116726184
1-(3-bromothiophen-2-yl)-3-ethoxypropan-1-ol
CID 105119402
diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
CID 113298285
2-methoxy-2-(3-methylthiophen-2-yl)acetonitrile
CID 66070706
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640
1-(3-bromothiophen-2-yl)-N-ethylprop-2-yn-1-amine
CID 104995685
1-(3-bromothiophen-2-yl)-2-ethyl-2-methoxybutan-1-amine
CID 116760534

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile (CID 115381456) is 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile is CCOC(C#N)c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile?
The InChIKey is KOJBGLYOGLMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-2-11-7(5-10)8-6(9)3-4-12-8/h3-4,7H,2H2,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile?
2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile has a molecular weight of 246.13 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-ethoxyacetonitrile is sourced from PubChem (CID 115381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).