2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid

C13H22N2O3S — CID 81337245

IUPAC2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCOCCC(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H22N2O3S/c1-10(2)4-6-18-7-5-15-8-11(3)14-13(15)19-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyMRIAUQMGRJHJHO-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.43
Rot. Bonds9

About 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337245) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337245
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCOCCC(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H22N2O3S/c1-10(2)4-6-18-7-5-15-8-11(3)14-13(15)19-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyMRIAUQMGRJHJHO-UHFFFAOYSA-N
XLogP2.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 81337245) is 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1cn(CCOCCC(C)C)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MRIAUQMGRJHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(2)4-6-18-7-5-15-8-11(3)14-13(15)19-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 286.40 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).