4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile

C15H23NO2S — CID 156831663

IUPAC4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
SMILESCC(C)(C)S(C)(C)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)19(4,5)18-11-10-17-14-8-6-13(12-16)7-9-14/h6-9H,10-11H2,1-5H3
InChIKeyRTWQYQLQFAUJQJ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.73
Rot. Bonds5

About 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile

4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile (PubChem CID 156831663) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
PubChem CID156831663
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
SMILESCC(C)(C)S(C)(C)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)19(4,5)18-11-10-17-14-8-6-13(12-16)7-9-14/h6-9H,10-11H2,1-5H3
InChIKeyRTWQYQLQFAUJQJ-UHFFFAOYSA-N
XLogP3.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-decoxybenzonitrile
CID 19021371
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
CID 88918404
CID 88918404
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675

Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile (CID 156831663) is 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile is CC(C)(C)S(C)(C)OCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile?
The InChIKey is RTWQYQLQFAUJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)19(4,5)18-11-10-17-14-8-6-13(12-16)7-9-14/h6-9H,10-11H2,1-5H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile?
4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile has a molecular weight of 281.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile is sourced from PubChem (CID 156831663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).