diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate

C11H16N2O4S — CID 7080021

IUPACdiethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nccn1C)C(=O)OCC
InChIInChI=1S/C11H16N2O4S/c1-4-16-9(14)8(10(15)17-5-2)18-11-12-6-7-13(11)3/h6-8H,4-5H2,1-3H3
InChIKeyKFCIPRIKAZKBKX-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.01
Rot. Bonds6

About diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate

diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate (PubChem CID 7080021) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate
PubChem CID7080021
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namediethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nccn1C)C(=O)OCC
InChIInChI=1S/C11H16N2O4S/c1-4-16-9(14)8(10(15)17-5-2)18-11-12-6-7-13(11)3/h6-8H,4-5H2,1-3H3
InChIKeyKFCIPRIKAZKBKX-UHFFFAOYSA-N
XLogP1.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate;hydrochloride
CID 122182168
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
Methyl 2-(1-methylimidazol-2-yl)sulfonylacetate
CID 2800897
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate
CID 53303033
1,3-Dimethyl-2[(oxopropyl)thio]imidazolium
CID 123415149
(1,3-Dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide
CID 135057779
Ethyl 2-fluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
CID 79357704
Difluoro-(1-methyl-1H-imidazol-2-ylsulfanyl)-acetic acid ethyl ester
CID 99982966
[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid
CID 820085
Ethyl 2-(imidazole-1-carbothioylsulfanyl)propanoate
CID 12168366

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate (CID 7080021) is diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate is CCOC(=O)C(Sc1nccn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate?
The InChIKey is KFCIPRIKAZKBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-4-16-9(14)8(10(15)17-5-2)18-11-12-6-7-13(11)3/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate?
diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate has a molecular weight of 272.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-methylimidazol-2-yl)sulfanylpropanedioate is sourced from PubChem (CID 7080021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).