3-(5-acetylthiophen-3-yl)prop-2-enenitrile

C9H7NOS — CID 169483125

IUPAC3-(5-acetylthiophen-3-yl)prop-2-enenitrile
SMILESCC(=O)c1cc(C=CC#N)cs1
InChIInChI=1S/C9H7NOS/c1-7(11)9-5-8(6-12-9)3-2-4-10/h2-3,5-6H,1H3
InChIKeyJAJGUEGZLJGTEC-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.49
Rot. Bonds2

About 3-(5-acetylthiophen-3-yl)prop-2-enenitrile

3-(5-acetylthiophen-3-yl)prop-2-enenitrile (PubChem CID 169483125) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-(5-acetylthiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-acetylthiophen-3-yl)prop-2-enenitrile
PubChem CID169483125
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name3-(5-acetylthiophen-3-yl)prop-2-enenitrile
SMILESCC(=O)c1cc(C=CC#N)cs1
InChIInChI=1S/C9H7NOS/c1-7(11)9-5-8(6-12-9)3-2-4-10/h2-3,5-6H,1H3
InChIKeyJAJGUEGZLJGTEC-UHFFFAOYSA-N
XLogP2.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylthiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-acetylthiophen-3-yl)prop-2-enenitrile (CID 169483125) is 3-(5-acetylthiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-acetylthiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-acetylthiophen-3-yl)prop-2-enenitrile is CC(=O)c1cc(C=CC#N)cs1.
What is the InChIKey of 3-(5-acetylthiophen-3-yl)prop-2-enenitrile?
The InChIKey is JAJGUEGZLJGTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-7(11)9-5-8(6-12-9)3-2-4-10/h2-3,5-6H,1H3.
What are the key properties of 3-(5-acetylthiophen-3-yl)prop-2-enenitrile?
3-(5-acetylthiophen-3-yl)prop-2-enenitrile has a molecular weight of 177.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetylthiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 169483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).