2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile

C11H12ClNO3S — CID 82180993

IUPAC2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c12-10-2-4-11(5-3-10)16-7-1-8-17(14,15)9-6-13/h2-5H,1,7-9H2
InChIKeyUFMGEAUSZYVUMZ-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.05
Rot. Bonds6

About 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile

2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile (PubChem CID 82180993) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
PubChem CID82180993
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c12-10-2-4-11(5-3-10)16-7-1-8-17(14,15)9-6-13/h2-5H,1,7-9H2
InChIKeyUFMGEAUSZYVUMZ-UHFFFAOYSA-N
XLogP2.05
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
CID 18533148
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile (CID 82180993) is 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile is N#CCS(=O)(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile?
The InChIKey is UFMGEAUSZYVUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-10-2-4-11(5-3-10)16-7-1-8-17(14,15)9-6-13/h2-5H,1,7-9H2.
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile?
2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile has a molecular weight of 273.74 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile is sourced from PubChem (CID 82180993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).