4-(4-acetylthiophen-2-yl)benzonitrile

C13H9NOS — CID 134858028

IUPAC4-(4-acetylthiophen-2-yl)benzonitrile
SMILESCC(=O)c1csc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H9NOS/c1-9(15)12-6-13(16-8-12)11-4-2-10(7-14)3-5-11/h2-6,8H,1H3
InChIKeyMENLDRSEBUWPOM-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.49
Rot. Bonds2

About 4-(4-acetylthiophen-2-yl)benzonitrile

4-(4-acetylthiophen-2-yl)benzonitrile (PubChem CID 134858028) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(4-acetylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetylthiophen-2-yl)benzonitrile
PubChem CID134858028
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name4-(4-acetylthiophen-2-yl)benzonitrile
SMILESCC(=O)c1csc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H9NOS/c1-9(15)12-6-13(16-8-12)11-4-2-10(7-14)3-5-11/h2-6,8H,1H3
InChIKeyMENLDRSEBUWPOM-UHFFFAOYSA-N
XLogP3.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
4-(7-acetyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzonitrile
CID 176614135
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
azulene-6-carbonitrile
CID 91533837
8-acetylphenoxathiine-2-carbonitrile
CID 15661018

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(4-acetylthiophen-2-yl)benzonitrile (CID 134858028) is 4-(4-acetylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-acetylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(4-acetylthiophen-2-yl)benzonitrile is CC(=O)c1csc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-(4-acetylthiophen-2-yl)benzonitrile?
The InChIKey is MENLDRSEBUWPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c1-9(15)12-6-13(16-8-12)11-4-2-10(7-14)3-5-11/h2-6,8H,1H3.
What are the key properties of 4-(4-acetylthiophen-2-yl)benzonitrile?
4-(4-acetylthiophen-2-yl)benzonitrile has a molecular weight of 227.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 134858028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).