3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile

C14H19NO4S — CID 65093173

IUPAC3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OCCCS(=O)(=O)CC
InChIInChI=1S/C14H19NO4S/c1-3-18-14-10-12(11-15)6-7-13(14)19-8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyYFVSMTSDBLGSMK-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds8

About 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile

3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile (PubChem CID 65093173) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
PubChem CID65093173
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OCCCS(=O)(=O)CC
InChIInChI=1S/C14H19NO4S/c1-3-18-14-10-12(11-15)6-7-13(14)19-8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyYFVSMTSDBLGSMK-UHFFFAOYSA-N
XLogP2.16
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile?
The IUPAC name of 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile (CID 65093173) is 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile.
What is the SMILES notation for 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile?
The canonical SMILES for 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile is CCOc1cc(C#N)ccc1OCCCS(=O)(=O)CC.
What is the InChIKey of 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile?
The InChIKey is YFVSMTSDBLGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-18-14-10-12(11-15)6-7-13(14)19-8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile?
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile has a molecular weight of 297.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile is sourced from PubChem (CID 65093173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).