2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile

C8H8BrNOS — CID 102845241

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1cc(Br)c(C)s1
InChIInChI=1S/C8H8BrNOS/c1-5-6(9)3-8(12-5)7(4-10)11-2/h3,7H,1-2H3
InChIKeyLXVAPYOGHFWNEX-UHFFFAOYSA-N
MW246.13 g/mol
LogP3.03
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile (PubChem CID 102845241) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
PubChem CID102845241
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1cc(Br)c(C)s1
InChIInChI=1S/C8H8BrNOS/c1-5-6(9)3-8(12-5)7(4-10)11-2/h3,7H,1-2H3
InChIKeyLXVAPYOGHFWNEX-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-trimethylsilyloxyacetonitrile
CID 102842223
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyethanamine
CID 102845248
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
2-methoxy-2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
CID 126983495
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
CID 102840088
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyacetamide
CID 102843536
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile (CID 102845241) is 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile is COC(C#N)c1cc(Br)c(C)s1.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile?
The InChIKey is LXVAPYOGHFWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-5-6(9)3-8(12-5)7(4-10)11-2/h3,7H,1-2H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile has a molecular weight of 246.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile is sourced from PubChem (CID 102845241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).