2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane

C12H15Cl2NO2S — CID 162211008

IUPAC2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane
SMILESCCS(=O)(=O)CC.N#CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H5Cl2N.C4H10O2S/c9-7-3-6(1-2-11)4-8(10)5-7;1-3-7(5,6)4-2/h3-5H,1H2;3-4H2,1-2H3
InChIKeyZSVPTEXUNYIWMK-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.50
Rot. Bonds3

About 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane

2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane (PubChem CID 162211008) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane
PubChem CID162211008
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC Name2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane
SMILESCCS(=O)(=O)CC.N#CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H5Cl2N.C4H10O2S/c9-7-3-6(1-2-11)4-8(10)5-7;1-3-7(5,6)4-2/h3-5H,1H2;3-4H2,1-2H3
InChIKeyZSVPTEXUNYIWMK-UHFFFAOYSA-N
XLogP3.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane?
The IUPAC name of 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane (CID 162211008) is 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane.
What is the SMILES notation for 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane?
The canonical SMILES for 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane is CCS(=O)(=O)CC.N#CCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane?
The InChIKey is ZSVPTEXUNYIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N.C4H10O2S/c9-7-3-6(1-2-11)4-8(10)5-7;1-3-7(5,6)4-2/h3-5H,1H2;3-4H2,1-2H3.
What are the key properties of 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane?
2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane has a molecular weight of 308.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane is sourced from PubChem (CID 162211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).