2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid

C8H12N2O3S — CID 29063855

IUPAC2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCOCCn1ccnc1SCC(=O)O
InChIInChI=1S/C8H12N2O3S/c1-13-5-4-10-3-2-9-8(10)14-6-7(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyJZOHVJRNFYAMIX-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.71
Rot. Bonds6

About 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063855) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063855
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCOCCn1ccnc1SCC(=O)O
InChIInChI=1S/C8H12N2O3S/c1-13-5-4-10-3-2-9-8(10)14-6-7(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyJZOHVJRNFYAMIX-UHFFFAOYSA-N
XLogP0.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid (CID 29063855) is 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid is COCCn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is JZOHVJRNFYAMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-5-4-10-3-2-9-8(10)14-6-7(11)12/h2-3H,4-6H2,1H3,(H,11,12).
What are the key properties of 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 216.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).