2-methylsulfonylpropanedinitrile;hydrochloride

C4H5ClN2O2S — CID 22618364

IUPAC2-methylsulfonylpropanedinitrile;hydrochloride
SMILESCS(=O)(=O)C(C#N)C#N.Cl
InChIInChI=1S/C4H4N2O2S.ClH/c1-9(7,8)4(2-5)3-6;/h4H,1H3;1H
InChIKeyQJDWVZRFUUEYAF-UHFFFAOYSA-N
MW180.62 g/mol
LogP-0.13
Rot. Bonds1

About 2-methylsulfonylpropanedinitrile;hydrochloride

2-methylsulfonylpropanedinitrile;hydrochloride (PubChem CID 22618364) has the molecular formula C4H5ClN2O2S and a molecular weight of 180.62 g/mol. Its IUPAC name is 2-methylsulfonylpropanedinitrile;hydrochloride.

Molecular Properties

Compound Name2-methylsulfonylpropanedinitrile;hydrochloride
PubChem CID22618364
Molecular FormulaC4H5ClN2O2S
Molecular Weight180.62 g/mol
Exact Mass179.98
IUPAC Name2-methylsulfonylpropanedinitrile;hydrochloride
SMILESCS(=O)(=O)C(C#N)C#N.Cl
InChIInChI=1S/C4H4N2O2S.ClH/c1-9(7,8)4(2-5)3-6;/h4H,1H3;1H
InChIKeyQJDWVZRFUUEYAF-UHFFFAOYSA-N
XLogP-0.13
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.62
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpropanedinitrile;hydrochloride?
The IUPAC name of 2-methylsulfonylpropanedinitrile;hydrochloride (CID 22618364) is 2-methylsulfonylpropanedinitrile;hydrochloride.
What is the SMILES notation for 2-methylsulfonylpropanedinitrile;hydrochloride?
The canonical SMILES for 2-methylsulfonylpropanedinitrile;hydrochloride is CS(=O)(=O)C(C#N)C#N.Cl.
What is the InChIKey of 2-methylsulfonylpropanedinitrile;hydrochloride?
The InChIKey is QJDWVZRFUUEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.ClH/c1-9(7,8)4(2-5)3-6;/h4H,1H3;1H.
What are the key properties of 2-methylsulfonylpropanedinitrile;hydrochloride?
2-methylsulfonylpropanedinitrile;hydrochloride has a molecular weight of 180.62 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpropanedinitrile;hydrochloride is sourced from PubChem (CID 22618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).