methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate

C7H10N2O2S — CID 61499340

IUPACmethyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)C(C)n1cc[nH]c1=S
InChIInChI=1S/C7H10N2O2S/c1-5(6(10)11-2)9-4-3-8-7(9)12/h3-5H,1-2H3,(H,8,12)
InChIKeyCUQCWSGVRDXDQI-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.28
Rot. Bonds2

About methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate

methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 61499340) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID61499340
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)C(C)n1cc[nH]c1=S
InChIInChI=1S/C7H10N2O2S/c1-5(6(10)11-2)9-4-3-8-7(9)12/h3-5H,1-2H3,(H,8,12)
InChIKeyCUQCWSGVRDXDQI-UHFFFAOYSA-N
XLogP1.28
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The IUPAC name of methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 61499340) is methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate is COC(=O)C(C)n1cc[nH]c1=S.
What is the InChIKey of methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is CUQCWSGVRDXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-5(6(10)11-2)9-4-3-8-7(9)12/h3-5H,1-2H3,(H,8,12).
What are the key properties of methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate?
methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate has a molecular weight of 186.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylidene-1H-imidazol-3-yl)propanoate is sourced from PubChem (CID 61499340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).