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

C8H12N2O2S — CID 3062573

IUPAC2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc1SC(C)(C)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-8(2,6(11)12)13-7-9-4-5-10(7)3/h4-5H,1-3H3,(H,11,12)
InChIKeyXOXWJADLBQYGID-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.38
Rot. Bonds3

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

2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 3062573) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid
PubChem CID3062573
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc1SC(C)(C)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-8(2,6(11)12)13-7-9-4-5-10(7)3/h4-5H,1-3H3,(H,11,12)
InChIKeyXOXWJADLBQYGID-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-Methyl-1H-imidazol-2-ylthio)pentanoic acid
CID 12381196
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
O-Ethyl S-(1-methyl-1H-imidazol-2-yl) thiocarbonate
CID 68132
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
2-Methyl-3-(2-methyl-imidazol-1-yl)-propionic acid
CID 3154657
3-(3-Methylimidazol-3-ium-1-yl)propanoic acid
CID 11700941
n-Methyl imidazole acetic acid
CID 18354143
1-Ethyl-3-methylimidazolium propionate
CID 25056655
1,3-Dimethylimidazolium propionate
CID 89766209
3-(1H-imidazol-1-yl)-2-methylpropanoic acid
CID 18801928
1-Methylimidazole;propanoic acid
CID 71414767
Acetic acid;1-ethylimidazole
CID 71421038

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid (CID 3062573) is 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid is Cn1ccnc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is XOXWJADLBQYGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(2,6(11)12)13-7-9-4-5-10(7)3/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid?
2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 3062573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).