2,2-bis(ethylsulfonyl)acetonitrile

C6H11NO4S2 — CID 57184621

IUPAC2,2-bis(ethylsulfonyl)acetonitrile
SMILESCCS(=O)(=O)C(C#N)S(=O)(=O)CC
InChIInChI=1S/C6H11NO4S2/c1-3-12(8,9)6(5-7)13(10,11)4-2/h6H,3-4H2,1-2H3
InChIKeyCOQOWIRAWLFXAY-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.29
Rot. Bonds4

About 2,2-bis(ethylsulfonyl)acetonitrile

2,2-bis(ethylsulfonyl)acetonitrile (PubChem CID 57184621) has the molecular formula C6H11NO4S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2,2-bis(ethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis(ethylsulfonyl)acetonitrile
PubChem CID57184621
Molecular FormulaC6H11NO4S2
Molecular Weight225.29 g/mol
Exact Mass225.01
IUPAC Name2,2-bis(ethylsulfonyl)acetonitrile
SMILESCCS(=O)(=O)C(C#N)S(=O)(=O)CC
InChIInChI=1S/C6H11NO4S2/c1-3-12(8,9)6(5-7)13(10,11)4-2/h6H,3-4H2,1-2H3
InChIKeyCOQOWIRAWLFXAY-UHFFFAOYSA-N
XLogP-0.29
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfonyl)acetonitrile?
The IUPAC name of 2,2-bis(ethylsulfonyl)acetonitrile (CID 57184621) is 2,2-bis(ethylsulfonyl)acetonitrile.
What is the SMILES notation for 2,2-bis(ethylsulfonyl)acetonitrile?
The canonical SMILES for 2,2-bis(ethylsulfonyl)acetonitrile is CCS(=O)(=O)C(C#N)S(=O)(=O)CC.
What is the InChIKey of 2,2-bis(ethylsulfonyl)acetonitrile?
The InChIKey is COQOWIRAWLFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S2/c1-3-12(8,9)6(5-7)13(10,11)4-2/h6H,3-4H2,1-2H3.
What are the key properties of 2,2-bis(ethylsulfonyl)acetonitrile?
2,2-bis(ethylsulfonyl)acetonitrile has a molecular weight of 225.29 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfonyl)acetonitrile is sourced from PubChem (CID 57184621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).