4-(5-chlorothiophen-2-yl)butanenitrile

C8H8ClNS — CID 82075240

IUPAC4-(5-chlorothiophen-2-yl)butanenitrile
SMILESN#CCCCc1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h4-5H,1-3H2
InChIKeyPHTPTKJXLCIUOK-UHFFFAOYSA-N
MW185.68 g/mol
LogP3.25
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)butanenitrile

4-(5-chlorothiophen-2-yl)butanenitrile (PubChem CID 82075240) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)butanenitrile
PubChem CID82075240
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name4-(5-chlorothiophen-2-yl)butanenitrile
SMILESN#CCCCc1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h4-5H,1-3H2
InChIKeyPHTPTKJXLCIUOK-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chlorothiophen-2-yl)pentan-2-ol
CID 64515785
3-[2-(5-chlorothiophen-2-yl)ethylamino]pentanenitrile
CID 106046568
3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 55028558
2-(5-chlorothiophen-2-yl)ethanethiol
CID 55275169
2-(4-bromohexyl)-5-chlorothiophene
CID 64509206
5-(5-chlorothiophen-2-yl)pentan-2-one
CID 64522683
2-chloro-5-(3-chlorohexyl)thiophene
CID 63460183
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
2-amino-6-(5-chlorothiophen-2-yl)hexanoic acid
CID 112518605
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-cyanoethanesulfonamide
CID 106035235
9-(5-chlorothiophen-2-yl)nonanoate
CID 7038793
2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
CID 95448839

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)butanenitrile?
The IUPAC name of 4-(5-chlorothiophen-2-yl)butanenitrile (CID 82075240) is 4-(5-chlorothiophen-2-yl)butanenitrile.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)butanenitrile?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)butanenitrile is N#CCCCc1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)butanenitrile?
The InChIKey is PHTPTKJXLCIUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c9-8-5-4-7(11-8)3-1-2-6-10/h4-5H,1-3H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)butanenitrile?
4-(5-chlorothiophen-2-yl)butanenitrile has a molecular weight of 185.68 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)butanenitrile is sourced from PubChem (CID 82075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).