methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

C8H12N2O2S — CID 81334704

IUPACmethyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C)c[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-6-5-9-8(13)10(6)4-3-7(11)12-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyYLNRNARGXUVURD-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.42
Rot. Bonds3

About methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate

methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (PubChem CID 81334704) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
PubChem CID81334704
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(C)c[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-6-5-9-8(13)10(6)4-3-7(11)12-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyYLNRNARGXUVURD-UHFFFAOYSA-N
XLogP1.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.42
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 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate (CID 81334704) is methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is COC(=O)CCn1c(C)c[nH]c1=S.
What is the InChIKey of methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
The InChIKey is YLNRNARGXUVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6-5-9-8(13)10(6)4-3-7(11)12-2/h5H,3-4H2,1-2H3,(H,9,13).
What are the key properties of methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate?
methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate has a molecular weight of 200.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate is sourced from PubChem (CID 81334704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).