[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate

C12H22N2O3S — CID 118645190

IUPAC[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate
SMILESCCN1C=CN(CCOC)C1OC(=O)CCSC
InChIInChI=1S/C12H22N2O3S/c1-4-13-6-7-14(8-9-16-2)12(13)17-11(15)5-10-18-3/h6-7,12H,4-5,8-10H2,1-3H3
InChIKeyXYCWVFOLDSHOOZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.32
Rot. Bonds8

About [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate

[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate (PubChem CID 118645190) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate
PubChem CID118645190
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate
SMILESCCN1C=CN(CCOC)C1OC(=O)CCSC
InChIInChI=1S/C12H22N2O3S/c1-4-13-6-7-14(8-9-16-2)12(13)17-11(15)5-10-18-3/h6-7,12H,4-5,8-10H2,1-3H3
InChIKeyXYCWVFOLDSHOOZ-UHFFFAOYSA-N
XLogP1.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-ethoxyethyl)-3-ethyl-2H-imidazol-2-yl] 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 118645477
(1-ethyl-3-methyl-2H-imidazol-2-yl) butanoate
CID 66707576
(1-ethyl-3-methyl-2H-imidazol-2-yl) acetate
CID 66647991
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
bis(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,3-dihydroxybutanedioate
CID 68743808
(1-ethyl-3-methyl-2H-imidazol-2-yl) 2-hydroxypropanoate
CID 66994781
(1,3-diethyl-2H-imidazol-2-yl) dimethyl phosphate
CID 71269381
N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
CID 133112293
1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 72919738
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
(tetraethyl-λ5-phosphanyl) 3-methylsulfanylpropanoate
CID 118645237

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate?
The IUPAC name of [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate (CID 118645190) is [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate?
The canonical SMILES for [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate is CCN1C=CN(CCOC)C1OC(=O)CCSC.
What is the InChIKey of [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate?
The InChIKey is XYCWVFOLDSHOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-13-6-7-14(8-9-16-2)12(13)17-11(15)5-10-18-3/h6-7,12H,4-5,8-10H2,1-3H3.
What are the key properties of [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate?
[1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate has a molecular weight of 274.39 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(2-methoxyethyl)-2H-imidazol-2-yl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 118645190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).