acetonitrile;1-ethylsulfonylethane

C6H13NO2S — CID 158338907

IUPACacetonitrile;1-ethylsulfonylethane
SMILESCC#N.CCS(=O)(=O)CC
InChIInChI=1S/C4H10O2S.C2H3N/c1-3-7(5,6)4-2;1-2-3/h3-4H2,1-2H3;1H3
InChIKeyGQXPAVVPEZIKSH-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.97
Rot. Bonds2

About acetonitrile;1-ethylsulfonylethane

acetonitrile;1-ethylsulfonylethane (PubChem CID 158338907) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is acetonitrile;1-ethylsulfonylethane.

Molecular Properties

Compound Nameacetonitrile;1-ethylsulfonylethane
PubChem CID158338907
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Nameacetonitrile;1-ethylsulfonylethane
SMILESCC#N.CCS(=O)(=O)CC
InChIInChI=1S/C4H10O2S.C2H3N/c1-3-7(5,6)4-2;1-2-3/h3-4H2,1-2H3;1H3
InChIKeyGQXPAVVPEZIKSH-UHFFFAOYSA-N
XLogP0.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tetrakis(acetonitrile);nonakis(oxygen(2-));pentakis(triethylazanium);vanadium;tetrakis(vanadium(4+));tetrasulfate
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CID 11709

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-ethylsulfonylethane?
The IUPAC name of acetonitrile;1-ethylsulfonylethane (CID 158338907) is acetonitrile;1-ethylsulfonylethane.
What is the SMILES notation for acetonitrile;1-ethylsulfonylethane?
The canonical SMILES for acetonitrile;1-ethylsulfonylethane is CC#N.CCS(=O)(=O)CC.
What is the InChIKey of acetonitrile;1-ethylsulfonylethane?
The InChIKey is GQXPAVVPEZIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S.C2H3N/c1-3-7(5,6)4-2;1-2-3/h3-4H2,1-2H3;1H3.
What are the key properties of acetonitrile;1-ethylsulfonylethane?
acetonitrile;1-ethylsulfonylethane has a molecular weight of 163.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-ethylsulfonylethane is sourced from PubChem (CID 158338907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).