3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile

C14H17NO3S — CID 106201607

IUPAC3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOCCC2CC2)c1
InChIInChI=1S/C14H17NO3S/c15-11-13-2-1-3-14(10-13)19(16,17)9-8-18-7-6-12-4-5-12/h1-3,10,12H,4-9H2
InChIKeyCGFWTVZJWFXJNE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds7

About 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile

3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile (PubChem CID 106201607) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
PubChem CID106201607
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOCCC2CC2)c1
InChIInChI=1S/C14H17NO3S/c15-11-13-2-1-3-14(10-13)19(16,17)9-8-18-7-6-12-4-5-12/h1-3,10,12H,4-9H2
InChIKeyCGFWTVZJWFXJNE-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

4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
N-(3-cyanophenyl)-4-(2-cyclopropylethoxy)butanamide
CID 106201586
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile (CID 106201607) is 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCOCCC2CC2)c1.
What is the InChIKey of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
The InChIKey is CGFWTVZJWFXJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c15-11-13-2-1-3-14(10-13)19(16,17)9-8-18-7-6-12-4-5-12/h1-3,10,12H,4-9H2.
What are the key properties of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile?
3-[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 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 106201607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).