2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

C11H16N2O3S — CID 81336757

IUPAC2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC2CCCO2)c(SCC(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-8-5-13(6-9-3-2-4-16-9)11(12-8)17-7-10(14)15/h5,9H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyPEDBCAFVZBMURU-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336757) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336757
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC2CCCO2)c(SCC(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-8-5-13(6-9-3-2-4-16-9)11(12-8)17-7-10(14)15/h5,9H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyPEDBCAFVZBMURU-UHFFFAOYSA-N
XLogP1.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114130281
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336473
2-[1-(oxolan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292551
4-methyl-1-(oxolan-2-ylmethyl)-N-phenylimidazol-2-amine
CID 106560077
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
N-ethyl-4-methyl-1-(oxan-2-ylmethyl)imidazol-2-amine
CID 106563883

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 81336757) is 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(CC2CCCO2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is PEDBCAFVZBMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8-5-13(6-9-3-2-4-16-9)11(12-8)17-7-10(14)15/h5,9H,2-4,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).