3-thiophen-2-ylpent-2-enenitrile

C9H9NS — CID 76913769

IUPAC3-thiophen-2-ylpent-2-enenitrile
SMILESCCC(=CC#N)c1cccs1
InChIInChI=1S/C9H9NS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-5,7H,2H2,1H3
InChIKeyVTIJORZBPPOHTR-UHFFFAOYSA-N
MW163.24 g/mol
LogP3.07
Rot. Bonds2

About 3-thiophen-2-ylpent-2-enenitrile

3-thiophen-2-ylpent-2-enenitrile (PubChem CID 76913769) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-thiophen-2-ylpent-2-enenitrile.

Molecular Properties

Compound Name3-thiophen-2-ylpent-2-enenitrile
PubChem CID76913769
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-thiophen-2-ylpent-2-enenitrile
SMILESCCC(=CC#N)c1cccs1
InChIInChI=1S/C9H9NS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-5,7H,2H2,1H3
InChIKeyVTIJORZBPPOHTR-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
2-[(1Z,4Z)-1-ethyl-5-thiophen-2-ylhexa-1,4-dienyl]thiophene
CID 59972359
(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
CID 11820181
2-[(E)-1-bromopent-2-en-2-yl]thiophene
CID 126676876
1-thiophen-2-ylpropan-1-one
CID 26179
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304
ethane;(E)-3-(furan-2-yl)pent-2-enenitrile
CID 159560899
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
N-[(1S)-1-cyanopropyl]thiophene-2-carboxamide
CID 130638279
2-[(E)-2-methyloct-3-en-4-yl]thiophene
CID 146324336
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylpent-2-enenitrile?
The IUPAC name of 3-thiophen-2-ylpent-2-enenitrile (CID 76913769) is 3-thiophen-2-ylpent-2-enenitrile.
What is the SMILES notation for 3-thiophen-2-ylpent-2-enenitrile?
The canonical SMILES for 3-thiophen-2-ylpent-2-enenitrile is CCC(=CC#N)c1cccs1.
What is the InChIKey of 3-thiophen-2-ylpent-2-enenitrile?
The InChIKey is VTIJORZBPPOHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-5,7H,2H2,1H3.
What are the key properties of 3-thiophen-2-ylpent-2-enenitrile?
3-thiophen-2-ylpent-2-enenitrile has a molecular weight of 163.24 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylpent-2-enenitrile is sourced from PubChem (CID 76913769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).