3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one

C12H13NO3S — CID 116825517

IUPAC3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3
InChIKeyIDMGQGSNDVJFFF-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.80
Rot. Bonds2

About 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one

3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 116825517) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID116825517
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3
InChIKeyIDMGQGSNDVJFFF-UHFFFAOYSA-N
XLogP0.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
CID 11688142
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
CID 19967425
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
4-methylsulfonylbenzohydrazide
CID 11042107

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 116825517) is 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one is CN(C)C#CC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is IDMGQGSNDVJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one?
3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 251.31 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 116825517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).