2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile

C14H11NOS — CID 43156734

IUPAC2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cccs1
InChIInChI=1S/C14H11NOS/c1-10-5-2-3-6-11(10)12(9-15)14(16)13-7-4-8-17-13/h2-8,12H,1H3
InChIKeyXYYRKBOHJKUZBU-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile

2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile (PubChem CID 43156734) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
PubChem CID43156734
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cccs1
InChIInChI=1S/C14H11NOS/c1-10-5-2-3-6-11(10)12(9-15)14(16)13-7-4-8-17-13/h2-8,12H,1H3
InChIKeyXYYRKBOHJKUZBU-UHFFFAOYSA-N
XLogP3.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80745669
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43333925

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The IUPAC name of 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile (CID 43156734) is 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile is Cc1ccccc1C(C#N)C(=O)c1cccs1.
What is the InChIKey of 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The InChIKey is XYYRKBOHJKUZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-10-5-2-3-6-11(10)12(9-15)14(16)13-7-4-8-17-13/h2-8,12H,1H3.
What are the key properties of 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile has a molecular weight of 241.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 43156734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).