3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile

C11H12INO2S — CID 126660916

IUPAC3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile
SMILESCCS(=O)(=O)c1cccc(C(I)CC#N)c1
InChIInChI=1S/C11H12INO2S/c1-2-16(14,15)10-5-3-4-9(8-10)11(12)6-7-13/h3-5,8,11H,2,6H2,1H3
InChIKeyWVEZGYQHDZQYTB-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.87
Rot. Bonds4

About 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile

3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile (PubChem CID 126660916) has the molecular formula C11H12INO2S and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile.

Molecular Properties

Compound Name3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile
PubChem CID126660916
Molecular FormulaC11H12INO2S
Molecular Weight349.19 g/mol
Exact Mass348.96
IUPAC Name3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile
SMILESCCS(=O)(=O)c1cccc(C(I)CC#N)c1
InChIInChI=1S/C11H12INO2S/c1-2-16(14,15)10-5-3-4-9(8-10)11(12)6-7-13/h3-5,8,11H,2,6H2,1H3
InChIKeyWVEZGYQHDZQYTB-UHFFFAOYSA-N
XLogP2.87
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile
CID 139452513
[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 175151348
ethylsulfonylbenzene;phenol
CID 174951751
4-(3-ethylsulfonylphenyl)heptan-1-amine
CID 83926542
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile
CID 129312966
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
CID 93484609
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile?
The IUPAC name of 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile (CID 126660916) is 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile.
What is the SMILES notation for 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile?
The canonical SMILES for 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile is CCS(=O)(=O)c1cccc(C(I)CC#N)c1.
What is the InChIKey of 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile?
The InChIKey is WVEZGYQHDZQYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2S/c1-2-16(14,15)10-5-3-4-9(8-10)11(12)6-7-13/h3-5,8,11H,2,6H2,1H3.
What are the key properties of 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile?
3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile has a molecular weight of 349.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile is sourced from PubChem (CID 126660916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).