2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile

C11H13NO3S — CID 121217021

IUPAC2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)C(C)C(O)C#N)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3
InChIKeySJZYFPWWBONQHJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.04
Rot. Bonds3

About 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile

2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile (PubChem CID 121217021) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
PubChem CID121217021
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)C(C)C(O)C#N)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3
InChIKeySJZYFPWWBONQHJ-UHFFFAOYSA-N
XLogP1.04
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
CID 123801762
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127
(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
CID 171061381
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
1-(4-methylphenyl)sulfonyl-3-tri(propan-2-yl)silylpropane-1,2,3-triol
CID 19430041
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile?
The IUPAC name of 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile (CID 121217021) is 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile is Cc1ccc(S(=O)(=O)C(C)C(O)C#N)cc1.
What is the InChIKey of 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile?
The InChIKey is SJZYFPWWBONQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3.
What are the key properties of 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile?
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile has a molecular weight of 239.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 121217021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).