3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile

C17H17NO3S — CID 94805069

IUPAC3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
SMILESCc1cccc(OCCS(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO3S/c1-14-4-2-7-17(10-14)21-8-9-22(19,20)13-16-6-3-5-15(11-16)12-18/h2-7,10-11H,8-9,13H2,1H3
InChIKeyGXTFBTNJGQQZKT-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.86
Rot. Bonds6

About 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile

3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile (PubChem CID 94805069) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
PubChem CID94805069
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
SMILESCc1cccc(OCCS(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO3S/c1-14-4-2-7-17(10-14)21-8-9-22(19,20)13-16-6-3-5-15(11-16)12-18/h2-7,10-11H,8-9,13H2,1H3
InChIKeyGXTFBTNJGQQZKT-UHFFFAOYSA-N
XLogP2.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile (CID 94805069) is 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile is Cc1cccc(OCCS(=O)(=O)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile?
The InChIKey is GXTFBTNJGQQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-14-4-2-7-17(10-14)21-8-9-22(19,20)13-16-6-3-5-15(11-16)12-18/h2-7,10-11H,8-9,13H2,1H3.
What are the key properties of 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile?
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile has a molecular weight of 315.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile is sourced from PubChem (CID 94805069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).