methyl 2-(1-methylimidazol-2-yl)sulfanylacetate

C7H10N2O2S — CID 19727794

IUPACmethyl 2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nccn1C
InChIInChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-6(10)11-2/h3-4H,5H2,1-2H3
InChIKeyRGHXKRRYOFLWIF-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.69
Rot. Bonds3

About methyl 2-(1-methylimidazol-2-yl)sulfanylacetate

methyl 2-(1-methylimidazol-2-yl)sulfanylacetate (PubChem CID 19727794) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl 2-(1-methylimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-methylimidazol-2-yl)sulfanylacetate
PubChem CID19727794
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl 2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nccn1C
InChIInChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-6(10)11-2/h3-4H,5H2,1-2H3
InChIKeyRGHXKRRYOFLWIF-UHFFFAOYSA-N
XLogP0.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylimidazol-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-methylimidazol-2-yl)sulfanylacetate (CID 19727794) is methyl 2-(1-methylimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-methylimidazol-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-methylimidazol-2-yl)sulfanylacetate is COC(=O)CSc1nccn1C.
What is the InChIKey of methyl 2-(1-methylimidazol-2-yl)sulfanylacetate?
The InChIKey is RGHXKRRYOFLWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-6(10)11-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(1-methylimidazol-2-yl)sulfanylacetate?
methyl 2-(1-methylimidazol-2-yl)sulfanylacetate has a molecular weight of 186.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 19727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).