4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile

C14H11NOS — CID 42636825

IUPAC4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
SMILESCC(=O)c1cc(-c2ccc(C#N)cc2)c(C)s1
InChIInChI=1S/C14H11NOS/c1-9(16)14-7-13(10(2)17-14)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3
InChIKeyHGDCPQSSDVSRPT-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.80
Rot. Bonds2

About 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile

4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile (PubChem CID 42636825) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
PubChem CID42636825
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
SMILESCC(=O)c1cc(-c2ccc(C#N)cc2)c(C)s1
InChIInChI=1S/C14H11NOS/c1-9(16)14-7-13(10(2)17-14)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3
InChIKeyHGDCPQSSDVSRPT-UHFFFAOYSA-N
XLogP3.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetylthiophen-2-yl)benzonitrile
CID 134858028
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
N-[(4-cyanophenyl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 60736885
4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
CID 59074463
[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-piperazin-1-ylmethanone
CID 119403968
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801098
4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile
CID 102573170
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile?
The IUPAC name of 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile (CID 42636825) is 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile.
What is the SMILES notation for 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile?
The canonical SMILES for 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile is CC(=O)c1cc(-c2ccc(C#N)cc2)c(C)s1.
What is the InChIKey of 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile?
The InChIKey is HGDCPQSSDVSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-9(16)14-7-13(10(2)17-14)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3.
What are the key properties of 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile?
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile has a molecular weight of 241.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile is sourced from PubChem (CID 42636825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).