3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile

C12H15NO3S — CID 111469891

IUPAC3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
SMILESCC(CO)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15NO3S/c1-10(7-14)8-17(15,16)9-12-4-2-3-11(5-12)6-13/h2-5,10,14H,7-9H2,1H3
InChIKeyMTZFHRHDXSDNNH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.10
Rot. Bonds5

About 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile

3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile (PubChem CID 111469891) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
PubChem CID111469891
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
SMILESCC(CO)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15NO3S/c1-10(7-14)8-17(15,16)9-12-4-2-3-11(5-12)6-13/h2-5,10,14H,7-9H2,1H3
InChIKeyMTZFHRHDXSDNNH-UHFFFAOYSA-N
XLogP1.10
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile (CID 111469891) is 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile is CC(CO)CS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile?
The InChIKey is MTZFHRHDXSDNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10(7-14)8-17(15,16)9-12-4-2-3-11(5-12)6-13/h2-5,10,14H,7-9H2,1H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile?
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile has a molecular weight of 253.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 111469891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).