methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

C11H9FN2O2S — CID 117225224

IUPACmethyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1F
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17)
InChIKeyIOHZXXLGUQBTHN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.66
Rot. Bonds2

About methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (PubChem CID 117225224) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
PubChem CID117225224
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namemethyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1F
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17)
InChIKeyIOHZXXLGUQBTHN-UHFFFAOYSA-N
XLogP2.66
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (CID 117225224) is methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1F.
What is the InChIKey of methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is IOHZXXLGUQBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17).
What are the key properties of methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 117225224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).