2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid

C9H14N2O2S — CID 28915024

IUPAC2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc(C)c1C
InChIInChI=1S/C9H14N2O2S/c1-4-11-7(3)6(2)10-9(11)14-5-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyYJBZGBNNQYSZIP-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.70
Rot. Bonds4

About 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid

2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid (PubChem CID 28915024) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid
PubChem CID28915024
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc(C)c1C
InChIInChI=1S/C9H14N2O2S/c1-4-11-7(3)6(2)10-9(11)14-5-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyYJBZGBNNQYSZIP-UHFFFAOYSA-N
XLogP1.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[[4-ethyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392511
1-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 78802553
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-carbamoylacetamide
CID 25405496
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602485
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 18146970
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
2-(3-ethyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174419
5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid
CID 14986214
2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79297696
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid (CID 28915024) is 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid is CCn1c(SCC(=O)O)nc(C)c1C.
What is the InChIKey of 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is YJBZGBNNQYSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-11-7(3)6(2)10-9(11)14-5-8(12)13/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid?
2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 214.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 28915024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).