2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C11H18N2O3S — CID 81336993

IUPAC2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOCCCCn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H18N2O3S/c1-9-7-12-11(17-8-10(14)15)13(9)5-3-4-6-16-2/h7H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyMDGUZRLCIDMGTR-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.79
Rot. Bonds8

About 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336993) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336993
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOCCCCn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H18N2O3S/c1-9-7-12-11(17-8-10(14)15)13(9)5-3-4-6-16-2/h7H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyMDGUZRLCIDMGTR-UHFFFAOYSA-N
XLogP1.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337385
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79289245

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81336993) is 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid is COCCCCn1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is MDGUZRLCIDMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-9-7-12-11(17-8-10(14)15)13(9)5-3-4-6-16-2/h7H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 258.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).