2-(2-methylsulfonylethylsulfonyl)acetonitrile

C5H9NO4S2 — CID 63658307

IUPAC2-(2-methylsulfonylethylsulfonyl)acetonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C5H9NO4S2/c1-11(7,8)4-5-12(9,10)3-2-6/h3-5H2,1H3
InChIKeyXTTBTWSFYGAQAU-UHFFFAOYSA-N
MW211.26 g/mol
LogP-1.03
Rot. Bonds4

About 2-(2-methylsulfonylethylsulfonyl)acetonitrile

2-(2-methylsulfonylethylsulfonyl)acetonitrile (PubChem CID 63658307) has the molecular formula C5H9NO4S2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfonyl)acetonitrile
PubChem CID63658307
Molecular FormulaC5H9NO4S2
Molecular Weight211.26 g/mol
Exact Mass211.00
IUPAC Name2-(2-methylsulfonylethylsulfonyl)acetonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C5H9NO4S2/c1-11(7,8)4-5-12(9,10)3-2-6/h3-5H2,1H3
InChIKeyXTTBTWSFYGAQAU-UHFFFAOYSA-N
XLogP-1.03
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfonyl)acetonitrile?
The IUPAC name of 2-(2-methylsulfonylethylsulfonyl)acetonitrile (CID 63658307) is 2-(2-methylsulfonylethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfonylethylsulfonyl)acetonitrile is CS(=O)(=O)CCS(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methylsulfonylethylsulfonyl)acetonitrile?
The InChIKey is XTTBTWSFYGAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S2/c1-11(7,8)4-5-12(9,10)3-2-6/h3-5H2,1H3.
What are the key properties of 2-(2-methylsulfonylethylsulfonyl)acetonitrile?
2-(2-methylsulfonylethylsulfonyl)acetonitrile has a molecular weight of 211.26 g/mol, XLogP of -1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfonyl)acetonitrile is sourced from PubChem (CID 63658307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).