2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid

C13H22N2O3S — CID 82944217

IUPAC2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCCOCCCn1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O3S/c1-3-7-18-8-5-6-15-11(4-2)9-14-13(15)19-10-12(16)17/h9H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyDEQUJUYWOOBEGV-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.44
Rot. Bonds10

About 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 82944217) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID82944217
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCCOCCCn1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O3S/c1-3-7-18-8-5-6-15-11(4-2)9-14-13(15)19-10-12(16)17/h9H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyDEQUJUYWOOBEGV-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.44
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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Related Compounds

2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 83114588
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[5-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 106038664
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid (CID 82944217) is 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid is CCCOCCCn1c(CC)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DEQUJUYWOOBEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-7-18-8-5-6-15-11(4-2)9-14-13(15)19-10-12(16)17/h9H,3-8,10H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 286.40 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 82944217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).