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

C8H8ClNO2S2 — CID 82020928

IUPAC3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile
SMILESCC(C#N)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNO2S2/c1-6(4-10)5-14(11,12)8-3-2-7(9)13-8/h2-3,6H,5H2,1H3
InChIKeyKWMPUNUFCATMLN-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.33
Rot. Bonds3

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

3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile (PubChem CID 82020928) has the molecular formula C8H8ClNO2S2 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile
PubChem CID82020928
Molecular FormulaC8H8ClNO2S2
Molecular Weight249.74 g/mol
Exact Mass248.97
IUPAC Name3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile
SMILESCC(C#N)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNO2S2/c1-6(4-10)5-14(11,12)8-3-2-7(9)13-8/h2-3,6H,5H2,1H3
InChIKeyKWMPUNUFCATMLN-UHFFFAOYSA-N
XLogP2.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile?
The IUPAC name of 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile (CID 82020928) is 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile is CC(C#N)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile?
The InChIKey is KWMPUNUFCATMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S2/c1-6(4-10)5-14(11,12)8-3-2-7(9)13-8/h2-3,6H,5H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile?
3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile has a molecular weight of 249.74 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile is sourced from PubChem (CID 82020928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).