1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one

C8H12N2O3S — CID 114972971

IUPAC1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1nccn1C)S(C)(=O)=O
InChIInChI=1S/C8H12N2O3S/c1-6(14(3,12)13)7(11)8-9-4-5-10(8)2/h4-6H,1-3H3
InChIKeyUDEXHTNEPLSJJU-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.04
Rot. Bonds3

About 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one

1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one (PubChem CID 114972971) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one
PubChem CID114972971
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1nccn1C)S(C)(=O)=O
InChIInChI=1S/C8H12N2O3S/c1-6(14(3,12)13)7(11)8-9-4-5-10(8)2/h4-6H,1-3H3
InChIKeyUDEXHTNEPLSJJU-UHFFFAOYSA-N
XLogP0.04
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-(1-methylimidazol-2-yl)propan-1-one
CID 79616410
2-cyclopropyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 114972982
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
2,2-dimethyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 13152280
3-methyl-1-(1-methylimidazol-2-yl)-2-phenylpentan-1-one
CID 113218827
5-amino-1-(1-methylimidazol-2-yl)hexan-1-one
CID 116610020
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-methylimidazole-2-carboxamide
CID 71989210
2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
CID 75454102
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
(2-methylcyclopropyl)-(1-methylimidazol-2-yl)methanone
CID 60659997
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one (CID 114972971) is 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one is CC(C(=O)c1nccn1C)S(C)(=O)=O.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is UDEXHTNEPLSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-6(14(3,12)13)7(11)8-9-4-5-10(8)2/h4-6H,1-3H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one?
1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 216.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114972971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).