3-(1-methylimidazol-2-yl)sulfanylpropanoic acid

C7H10N2O2S — CID 16791468

IUPAC3-(1-methylimidazol-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc1SCCC(=O)O
InChIInChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-2-6(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyJKKIPPPFLUDUCK-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.99
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid

3-(1-methylimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 16791468) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)sulfanylpropanoic acid
PubChem CID16791468
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3-(1-methylimidazol-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc1SCCC(=O)O
InChIInChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-2-6(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyJKKIPPPFLUDUCK-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride
CID 196876
5-(1-Methyl-1H-imidazol-2-ylthio)pentanoic acid
CID 12381196
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
3-(1-Methyl-5-nitroimidazol-2-yl)sulfanylpropanoic acid
CID 12381193
11-(1-Methylimidazol-2-yl)sulfanylundecanoic acid;hydrobromide
CID 12381533
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
Methyl 2-(1-methylimidazol-2-yl)sulfonylacetate
CID 2800897
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
n-Methyl imidazole acetic acid
CID 18354143
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
1-Methylimidazole;propanoic acid
CID 71414767

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid (CID 16791468) is 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid is Cn1ccnc1SCCC(=O)O.
What is the InChIKey of 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is JKKIPPPFLUDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-2-6(10)11/h3-4H,2,5H2,1H3,(H,10,11).
What are the key properties of 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
3-(1-methylimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 186.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 16791468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).