methyl 2-sulfanylidene-1H-imidazole-3-carboxylate

C5H6N2O2S — CID 139674117

IUPACmethyl 2-sulfanylidene-1H-imidazole-3-carboxylate
SMILESCOC(=O)n1cc[nH]c1=S
InChIInChI=1S/C5H6N2O2S/c1-9-5(8)7-3-2-6-4(7)10/h2-3H,1H3,(H,6,10)
InChIKeyOMPFIDQBWSYZOW-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.16
Rot. Bonds

About methyl 2-sulfanylidene-1H-imidazole-3-carboxylate

methyl 2-sulfanylidene-1H-imidazole-3-carboxylate (PubChem CID 139674117) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is methyl 2-sulfanylidene-1H-imidazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-sulfanylidene-1H-imidazole-3-carboxylate
PubChem CID139674117
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Namemethyl 2-sulfanylidene-1H-imidazole-3-carboxylate
SMILESCOC(=O)n1cc[nH]c1=S
InChIInChI=1S/C5H6N2O2S/c1-9-5(8)7-3-2-6-4(7)10/h2-3H,1H3,(H,6,10)
InChIKeyOMPFIDQBWSYZOW-UHFFFAOYSA-N
XLogP1.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.16
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-sulfanylidene-1H-imidazole-3-carboxylate?
The IUPAC name of methyl 2-sulfanylidene-1H-imidazole-3-carboxylate (CID 139674117) is methyl 2-sulfanylidene-1H-imidazole-3-carboxylate.
What is the SMILES notation for methyl 2-sulfanylidene-1H-imidazole-3-carboxylate?
The canonical SMILES for methyl 2-sulfanylidene-1H-imidazole-3-carboxylate is COC(=O)n1cc[nH]c1=S.
What is the InChIKey of methyl 2-sulfanylidene-1H-imidazole-3-carboxylate?
The InChIKey is OMPFIDQBWSYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-9-5(8)7-3-2-6-4(7)10/h2-3H,1H3,(H,6,10).
What are the key properties of methyl 2-sulfanylidene-1H-imidazole-3-carboxylate?
methyl 2-sulfanylidene-1H-imidazole-3-carboxylate has a molecular weight of 158.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylidene-1H-imidazole-3-carboxylate is sourced from PubChem (CID 139674117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).