3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile

C10H11NO3S — CID 138630803

IUPAC3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H11NO3S/c1-8-2-3-9(7-11)6-10(8)15(13,14)5-4-12/h2-3,6,12H,4-5H2,1H3
InChIKeyNHYOOWUGLKCTDO-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.63
Rot. Bonds3

About 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile

3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile (PubChem CID 138630803) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
PubChem CID138630803
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H11NO3S/c1-8-2-3-9(7-11)6-10(8)15(13,14)5-4-12/h2-3,6,12H,4-5H2,1H3
InChIKeyNHYOOWUGLKCTDO-UHFFFAOYSA-N
XLogP0.63
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
5-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902839
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
4-cyano-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 103833705
N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
CID 106441867
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile?
The IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile (CID 138630803) is 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)CCO.
What is the InChIKey of 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile?
The InChIKey is NHYOOWUGLKCTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8-2-3-9(7-11)6-10(8)15(13,14)5-4-12/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile?
3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile has a molecular weight of 225.27 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile is sourced from PubChem (CID 138630803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).