2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C11H16N2O4S — CID 113450461

IUPAC2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOC1(Cn2ccnc2SCC(=O)O)CCOC1
InChIInChI=1S/C11H16N2O4S/c1-16-11(2-5-17-8-11)7-13-4-3-12-10(13)18-6-9(14)15/h3-4H,2,5-8H2,1H3,(H,14,15)
InChIKeyKNWYDBOYGLJIEZ-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.87
Rot. Bonds6

About 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 113450461) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID113450461
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOC1(Cn2ccnc2SCC(=O)O)CCOC1
InChIInChI=1S/C11H16N2O4S/c1-16-11(2-5-17-8-11)7-13-4-3-12-10(13)18-6-9(14)15/h3-4H,2,5-8H2,1H3,(H,14,15)
InChIKeyKNWYDBOYGLJIEZ-UHFFFAOYSA-N
XLogP0.87
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450910
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
1-ethyl-N-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-amine
CID 104762687
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 104764761
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 113450461) is 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is COC1(Cn2ccnc2SCC(=O)O)CCOC1.
What is the InChIKey of 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KNWYDBOYGLJIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-16-11(2-5-17-8-11)7-13-4-3-12-10(13)18-6-9(14)15/h3-4H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 272.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxyoxolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 113450461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).