3-oxo-3-thiophen-3-ylpropanenitrile

C7H5NOS — CID 2740075

IUPAC3-oxo-3-thiophen-3-ylpropanenitrile
SMILESN#CCC(=O)c1ccsc1
InChIInChI=1S/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
InChIKeyIWPZODDPZNLDAM-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.84
Rot. Bonds2

About 3-oxo-3-thiophen-3-ylpropanenitrile

3-oxo-3-thiophen-3-ylpropanenitrile (PubChem CID 2740075) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 3-oxo-3-thiophen-3-ylpropanenitrile.

Molecular Properties

Compound Name3-oxo-3-thiophen-3-ylpropanenitrile
PubChem CID2740075
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name3-oxo-3-thiophen-3-ylpropanenitrile
SMILESN#CCC(=O)c1ccsc1
InChIInChI=1S/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
InChIKeyIWPZODDPZNLDAM-UHFFFAOYSA-N
XLogP1.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-thiophen-3-ylpropanenitrile?
The IUPAC name of 3-oxo-3-thiophen-3-ylpropanenitrile (CID 2740075) is 3-oxo-3-thiophen-3-ylpropanenitrile.
What is the SMILES notation for 3-oxo-3-thiophen-3-ylpropanenitrile?
The canonical SMILES for 3-oxo-3-thiophen-3-ylpropanenitrile is N#CCC(=O)c1ccsc1.
What is the InChIKey of 3-oxo-3-thiophen-3-ylpropanenitrile?
The InChIKey is IWPZODDPZNLDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2.
What are the key properties of 3-oxo-3-thiophen-3-ylpropanenitrile?
3-oxo-3-thiophen-3-ylpropanenitrile has a molecular weight of 151.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-thiophen-3-ylpropanenitrile is sourced from PubChem (CID 2740075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).