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

C8H8ClNS — CID 54066855

IUPAC2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c1-8(2,5-10)6-3-4-7(9)11-6/h3-4H,1-2H3
InChIKeyMDPHCTGGMFSIAW-UHFFFAOYSA-N
MW185.68 g/mol
LogP3.20
Rot. Bonds1

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

2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile (PubChem CID 54066855) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
PubChem CID54066855
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNS/c1-8(2,5-10)6-3-4-7(9)11-6/h3-4H,1-2H3
InChIKeyMDPHCTGGMFSIAW-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile (CID 54066855) is 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
The InChIKey is MDPHCTGGMFSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-8(2,5-10)6-3-4-7(9)11-6/h3-4H,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile?
2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile has a molecular weight of 185.68 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 54066855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).