3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid

C9H14N2O4S — CID 61493428

IUPAC3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
SMILESCc1nccn1CCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-8-10-3-4-11(8)5-7-16(14,15)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyWIBXWOPMHIKEDX-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.08
Rot. Bonds6

About 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid

3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid (PubChem CID 61493428) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
PubChem CID61493428
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
SMILESCc1nccn1CCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-8-10-3-4-11(8)5-7-16(14,15)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyWIBXWOPMHIKEDX-UHFFFAOYSA-N
XLogP0.08
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]ethanamine
CID 81175865
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493387
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
CID 61493699
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
CID 105354331
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
2-methyl-1-(3-methylsulfonylpropyl)imidazole
CID 63239256
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 61493400
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
CID 115382220

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid (CID 61493428) is 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid is Cc1nccn1CCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The InChIKey is WIBXWOPMHIKEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-8-10-3-4-11(8)5-7-16(14,15)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13).
What are the key properties of 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 61493428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).