4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile

C14H17NO3S — CID 106201576

IUPAC4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCOCCC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c15-11-13-3-5-14(6-4-13)19(16,17)10-9-18-8-7-12-1-2-12/h3-6,12H,1-2,7-10H2
InChIKeyLMHDAUAPEGEPBF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds7

About 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile

4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile (PubChem CID 106201576) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
PubChem CID106201576
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCOCCC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c15-11-13-3-5-14(6-4-13)19(16,17)10-9-18-8-7-12-1-2-12/h3-6,12H,1-2,7-10H2
InChIKeyLMHDAUAPEGEPBF-UHFFFAOYSA-N
XLogP2.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780954
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
CID 71864322
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
CID 102981728
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile (CID 106201576) is 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCOCCC2CC2)cc1.
What is the InChIKey of 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The InChIKey is LMHDAUAPEGEPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c15-11-13-3-5-14(6-4-13)19(16,17)10-9-18-8-7-12-1-2-12/h3-6,12H,1-2,7-10H2.
What are the key properties of 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 106201576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).