2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid

C10H14N2O4S — CID 54960692

IUPAC2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)C(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-3-16-9(15)7(2)12-5-4-11-10(12)17-6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyRPGVFPAAONMICQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.18
Rot. Bonds6

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

2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 54960692) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID54960692
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)C(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-3-16-9(15)7(2)12-5-4-11-10(12)17-6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyRPGVFPAAONMICQ-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 54958892
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 43523812
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 43148499
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
ethyl 2-amino-2-(1-propan-2-ylimidazol-2-yl)acetate
CID 83439070
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 54960692) is 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid is CCOC(=O)C(C)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RPGVFPAAONMICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-16-9(15)7(2)12-5-4-11-10(12)17-6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 258.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 54960692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).