3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile

C8H8ClNS — CID 54351668

IUPAC3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cc1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-3,6H,4H2,1H3
InChIKeyUGFCSJYDXJYCGO-UHFFFAOYSA-N
MW185.68 g/mol
LogP3.10
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile

3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile (PubChem CID 54351668) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
PubChem CID54351668
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cc1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-3,6H,4H2,1H3
InChIKeyUGFCSJYDXJYCGO-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile (CID 54351668) is 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile is CC(C#N)Cc1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The InChIKey is UGFCSJYDXJYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-3,6H,4H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile has a molecular weight of 185.68 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 54351668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).