methyl 2-(1H-imidazol-2-ylsulfanyl)acetate

C6H8N2O2S — CID 45120766

IUPACmethyl 2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCOC(=O)CSc1ncc[nH]1
InChIInChI=1S/C6H8N2O2S/c1-10-5(9)4-11-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8)
InChIKeyHQVZMMKEQBEJOJ-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-(1H-imidazol-2-ylsulfanyl)acetate

methyl 2-(1H-imidazol-2-ylsulfanyl)acetate (PubChem CID 45120766) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-2-ylsulfanyl)acetate
PubChem CID45120766
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namemethyl 2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCOC(=O)CSc1ncc[nH]1
InChIInChI=1S/C6H8N2O2S/c1-10-5(9)4-11-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8)
InChIKeyHQVZMMKEQBEJOJ-UHFFFAOYSA-N
XLogP0.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1H-imidazol-2-ylsulfanyl)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-(1H-imidazol-2-ylsulfanyl)acetate?
The IUPAC name of methyl 2-(1H-imidazol-2-ylsulfanyl)acetate (CID 45120766) is methyl 2-(1H-imidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(1H-imidazol-2-ylsulfanyl)acetate?
The canonical SMILES for methyl 2-(1H-imidazol-2-ylsulfanyl)acetate is COC(=O)CSc1ncc[nH]1.
What is the InChIKey of methyl 2-(1H-imidazol-2-ylsulfanyl)acetate?
The InChIKey is HQVZMMKEQBEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-10-5(9)4-11-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8).
What are the key properties of methyl 2-(1H-imidazol-2-ylsulfanyl)acetate?
methyl 2-(1H-imidazol-2-ylsulfanyl)acetate has a molecular weight of 172.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 45120766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).