3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile

C14H19NO3S — CID 106724797

IUPAC3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H19NO3S/c1-10(2)19(16,17)6-5-18-14-11(3)7-13(9-15)8-12(14)4/h7-8,10H,5-6H2,1-4H3
InChIKeyIMOOMCWQQTYHBE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds5

About 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile

3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile (PubChem CID 106724797) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
PubChem CID106724797
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H19NO3S/c1-10(2)19(16,17)6-5-18-14-11(3)7-13(9-15)8-12(14)4/h7-8,10H,5-6H2,1-4H3
InChIKeyIMOOMCWQQTYHBE-UHFFFAOYSA-N
XLogP2.38
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732643
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile (CID 106724797) is 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCCS(=O)(=O)C(C)C.
What is the InChIKey of 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile?
The InChIKey is IMOOMCWQQTYHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)19(16,17)6-5-18-14-11(3)7-13(9-15)8-12(14)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile?
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile has a molecular weight of 281.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile is sourced from PubChem (CID 106724797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).