2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid

C6H10N2O2S — CID 84654942

IUPAC2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid
SMILESCN1CCN=C1SCC(=O)O
InChIInChI=1S/C6H10N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyWQUPWUOYCHEZDW-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.11
Rot. Bonds2

About 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid

2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid (PubChem CID 84654942) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid
PubChem CID84654942
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid
SMILESCN1CCN=C1SCC(=O)O
InChIInChI=1S/C6H10N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyWQUPWUOYCHEZDW-UHFFFAOYSA-N
XLogP0.11
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid (CID 84654942) is 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid is CN1CCN=C1SCC(=O)O.
What is the InChIKey of 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid?
The InChIKey is WQUPWUOYCHEZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-4H2,1H3,(H,9,10).
What are the key properties of 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid?
2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid has a molecular weight of 174.22 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 84654942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).