ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate

C9H14N2O2S — CID 43242889

IUPACethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nccn1C
InChIInChI=1S/C9H14N2O2S/c1-3-13-8(12)4-7-14-9-10-5-6-11(9)2/h5-6H,3-4,7H2,1-2H3
InChIKeyGRFITYNEZJWTOU-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate

ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate (PubChem CID 43242889) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
PubChem CID43242889
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nameethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nccn1C
InChIInChI=1S/C9H14N2O2S/c1-3-13-8(12)4-7-14-9-10-5-6-11(9)2/h5-6H,3-4,7H2,1-2H3
InChIKeyGRFITYNEZJWTOU-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 66339169
N-(4-ethoxyphenyl)-3-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 23973496
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethyl 3-[(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62939727
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate (CID 43242889) is ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate is CCOC(=O)CCSc1nccn1C.
What is the InChIKey of ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The InChIKey is GRFITYNEZJWTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-13-8(12)4-7-14-9-10-5-6-11(9)2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate has a molecular weight of 214.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 43242889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).