4-(3-methylsulfonylphenyl)but-3-ynenitrile

C11H9NO2S — CID 170475041

IUPAC4-(3-methylsulfonylphenyl)but-3-ynenitrile
SMILESCS(=O)(=O)c1cccc(C#CCC#N)c1
InChIInChI=1S/C11H9NO2S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3H2,1H3
InChIKeyQWXMLMMDCBEODS-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.36
Rot. Bonds1

About 4-(3-methylsulfonylphenyl)but-3-ynenitrile

4-(3-methylsulfonylphenyl)but-3-ynenitrile (PubChem CID 170475041) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)but-3-ynenitrile
PubChem CID170475041
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name4-(3-methylsulfonylphenyl)but-3-ynenitrile
SMILESCS(=O)(=O)c1cccc(C#CCC#N)c1
InChIInChI=1S/C11H9NO2S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3H2,1H3
InChIKeyQWXMLMMDCBEODS-UHFFFAOYSA-N
XLogP1.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
3-pent-1-ynylbenzenesulfonamide
CID 166976243
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
3-(3-methylsulfonylphenyl)propyl thiocyanate
CID 112717687

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(3-methylsulfonylphenyl)but-3-ynenitrile (CID 170475041) is 4-(3-methylsulfonylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(3-methylsulfonylphenyl)but-3-ynenitrile is CS(=O)(=O)c1cccc(C#CCC#N)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)but-3-ynenitrile?
The InChIKey is QWXMLMMDCBEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenyl)but-3-ynenitrile?
4-(3-methylsulfonylphenyl)but-3-ynenitrile has a molecular weight of 219.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170475041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).