methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate

C7H10N2O2S — CID 16741815

IUPACmethyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate
SMILESCOC(=O)Cn1ccn(C)c1=S
InChIInChI=1S/C7H10N2O2S/c1-8-3-4-9(7(8)12)5-6(10)11-2/h3-4H,5H2,1-2H3
InChIKeyVKQADJUJIPRMSH-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate

methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate (PubChem CID 16741815) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate
PubChem CID16741815
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate
SMILESCOC(=O)Cn1ccn(C)c1=S
InChIInChI=1S/C7H10N2O2S/c1-8-3-4-9(7(8)12)5-6(10)11-2/h3-4H,5H2,1-2H3
InChIKeyVKQADJUJIPRMSH-UHFFFAOYSA-N
XLogP0.73
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate (CID 16741815) is methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate is COC(=O)Cn1ccn(C)c1=S.
What is the InChIKey of methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate?
The InChIKey is VKQADJUJIPRMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-8-3-4-9(7(8)12)5-6(10)11-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate?
methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate has a molecular weight of 186.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2-sulfanylideneimidazol-1-yl)acetate is sourced from PubChem (CID 16741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).