3-(4-ethylsulfonylphenoxy)propanenitrile

C11H13NO3S — CID 158725112

IUPAC3-(4-ethylsulfonylphenoxy)propanenitrile
SMILESCCS(=O)(=O)c1ccc(OCCC#N)cc1
InChIInChI=1S/C11H13NO3S/c1-2-16(13,14)11-6-4-10(5-7-11)15-9-3-8-12/h4-7H,2-3,9H2,1H3
InChIKeyIKKCXMOYXKIVQM-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.77
Rot. Bonds5

About 3-(4-ethylsulfonylphenoxy)propanenitrile

3-(4-ethylsulfonylphenoxy)propanenitrile (PubChem CID 158725112) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenoxy)propanenitrile
PubChem CID158725112
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(4-ethylsulfonylphenoxy)propanenitrile
SMILESCCS(=O)(=O)c1ccc(OCCC#N)cc1
InChIInChI=1S/C11H13NO3S/c1-2-16(13,14)11-6-4-10(5-7-11)15-9-3-8-12/h4-7H,2-3,9H2,1H3
InChIKeyIKKCXMOYXKIVQM-UHFFFAOYSA-N
XLogP1.77
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.77
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

1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
CID 139613290
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
1-benzylsulfonyl-4-propoxybenzene
CID 34245036
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenoxy)propanenitrile?
The IUPAC name of 3-(4-ethylsulfonylphenoxy)propanenitrile (CID 158725112) is 3-(4-ethylsulfonylphenoxy)propanenitrile.
What is the SMILES notation for 3-(4-ethylsulfonylphenoxy)propanenitrile?
The canonical SMILES for 3-(4-ethylsulfonylphenoxy)propanenitrile is CCS(=O)(=O)c1ccc(OCCC#N)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenoxy)propanenitrile?
The InChIKey is IKKCXMOYXKIVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-16(13,14)11-6-4-10(5-7-11)15-9-3-8-12/h4-7H,2-3,9H2,1H3.
What are the key properties of 3-(4-ethylsulfonylphenoxy)propanenitrile?
3-(4-ethylsulfonylphenoxy)propanenitrile has a molecular weight of 239.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenoxy)propanenitrile is sourced from PubChem (CID 158725112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).