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

C11H10N2O2S — CID 86138237

IUPACmethyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C11H10N2O2S/c1-15-10(14)8-2-4-9(5-3-8)13-7-6-12-11(13)16/h2-7H,1H3,(H,12,16)
InChIKeyYJRNHJGOOWFXOR-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.32
Rot. Bonds2

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

methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate (PubChem CID 86138237) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
PubChem CID86138237
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Namemethyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C11H10N2O2S/c1-15-10(14)8-2-4-9(5-3-8)13-7-6-12-11(13)16/h2-7H,1H3,(H,12,16)
InChIKeyYJRNHJGOOWFXOR-UHFFFAOYSA-N
XLogP2.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 155977251
methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate
CID 122399826
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
CID 170307924
CID 170307924
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
methyl 4-(3-aminopyrrol-1-yl)benzoate
CID 175569403
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The IUPAC name of methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate (CID 86138237) is methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate is COC(=O)c1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The InChIKey is YJRNHJGOOWFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-15-10(14)8-2-4-9(5-3-8)13-7-6-12-11(13)16/h2-7H,1H3,(H,12,16).
What are the key properties of methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate has a molecular weight of 234.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate is sourced from PubChem (CID 86138237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).