2-chloro-3-thiophen-2-ylprop-2-enenitrile

C7H4ClNS — CID 86046028

IUPAC2-chloro-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(Cl)=Cc1cccs1
InChIInChI=1S/C7H4ClNS/c8-6(5-9)4-7-2-1-3-10-7/h1-4H
InChIKeyYBHBDFLVQRBFAK-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.85
Rot. Bonds1

About 2-chloro-3-thiophen-2-ylprop-2-enenitrile

2-chloro-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 86046028) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 2-chloro-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-chloro-3-thiophen-2-ylprop-2-enenitrile
PubChem CID86046028
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name2-chloro-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(Cl)=Cc1cccs1
InChIInChI=1S/C7H4ClNS/c8-6(5-9)4-7-2-1-3-10-7/h1-4H
InChIKeyYBHBDFLVQRBFAK-UHFFFAOYSA-N
XLogP2.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-chloro-3-thiophen-2-ylprop-2-enenitrile (CID 86046028) is 2-chloro-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-chloro-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-chloro-3-thiophen-2-ylprop-2-enenitrile is N#CC(Cl)=Cc1cccs1.
What is the InChIKey of 2-chloro-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is YBHBDFLVQRBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-6(5-9)4-7-2-1-3-10-7/h1-4H.
What are the key properties of 2-chloro-3-thiophen-2-ylprop-2-enenitrile?
2-chloro-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 169.64 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 86046028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).