2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile

C12H15BrN2S — CID 102843232

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
SMILESCc1sc(C(C#N)N2CCCCC2)cc1Br
InChIInChI=1S/C12H15BrN2S/c1-9-10(13)7-12(16-9)11(8-14)15-5-3-2-4-6-15/h7,11H,2-6H2,1H3
InChIKeySIZGPTYGUQBCQT-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.87
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile (PubChem CID 102843232) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
PubChem CID102843232
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
SMILESCc1sc(C(C#N)N2CCCCC2)cc1Br
InChIInChI=1S/C12H15BrN2S/c1-9-10(13)7-12(16-9)11(8-14)15-5-3-2-4-6-15/h7,11H,2-6H2,1H3
InChIKeySIZGPTYGUQBCQT-UHFFFAOYSA-N
XLogP3.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
CID 102840088
2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
CID 102845241
2-(2-bromophenyl)-2-piperidin-1-ylacetonitrile
CID 43802860
2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone
CID 102844195
2-(4-bromo-5-methylthiophen-2-yl)-2-trimethylsilyloxyacetonitrile
CID 102842223

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile (CID 102843232) is 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile is Cc1sc(C(C#N)N2CCCCC2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile?
The InChIKey is SIZGPTYGUQBCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-9-10(13)7-12(16-9)11(8-14)15-5-3-2-4-6-15/h7,11H,2-6H2,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile has a molecular weight of 299.24 g/mol, XLogP of 3.87, 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-piperidin-1-ylacetonitrile is sourced from PubChem (CID 102843232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).