2-(4-ethylphenyl)sulfonylacetonitrile

C10H11NO2S — CID 7744986

IUPAC2-(4-ethylphenyl)sulfonylacetonitrile
SMILESCCc1ccc(S(=O)(=O)CC#N)cc1
InChIInChI=1S/C10H11NO2S/c1-2-9-3-5-10(6-4-9)14(12,13)8-7-11/h3-6H,2,8H2,1H3
InChIKeyMKSUXLKQMXCBIS-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.55
Rot. Bonds3

About 2-(4-ethylphenyl)sulfonylacetonitrile

2-(4-ethylphenyl)sulfonylacetonitrile (PubChem CID 7744986) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfonylacetonitrile
PubChem CID7744986
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(4-ethylphenyl)sulfonylacetonitrile
SMILESCCc1ccc(S(=O)(=O)CC#N)cc1
InChIInChI=1S/C10H11NO2S/c1-2-9-3-5-10(6-4-9)14(12,13)8-7-11/h3-6H,2,8H2,1H3
InChIKeyMKSUXLKQMXCBIS-UHFFFAOYSA-N
XLogP1.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylphenyl)sulfonylformonitrile
CID 117036973
1-(4-ethylphenyl)sulfonyl-N-methylmethanamine
CID 117036131
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-[4-(cyanomethylsulfonyl)-N-ethylanilino]acetic acid
CID 18972347
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
1-ethyl-4-octylsulfonylbenzene
CID 123657292
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
(4-ethylphenyl)-methyl-methylidene-oxo-λ6-sulfane
CID 58248155
3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853143
3-(4-ethylphenyl)sulfonylpropanoate
CID 7425007
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-ethylphenyl)sulfonylacetonitrile (CID 7744986) is 2-(4-ethylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-ethylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-ethylphenyl)sulfonylacetonitrile is CCc1ccc(S(=O)(=O)CC#N)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfonylacetonitrile?
The InChIKey is MKSUXLKQMXCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-9-3-5-10(6-4-9)14(12,13)8-7-11/h3-6H,2,8H2,1H3.
What are the key properties of 2-(4-ethylphenyl)sulfonylacetonitrile?
2-(4-ethylphenyl)sulfonylacetonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 7744986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).