methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate

C6H8N2O2S — CID 25149636

IUPACmethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
SMILESCOC(=O)n1ccn(C)c1=S
InChIInChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
InChIKeyXCMDFDISEGQDQT-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.17
Rot. Bonds

About methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate

methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate (PubChem CID 25149636) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
PubChem CID25149636
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namemethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
SMILESCOC(=O)n1ccn(C)c1=S
InChIInChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
InChIKeyXCMDFDISEGQDQT-UHFFFAOYSA-N
XLogP1.17
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-sulfanylideneimidazole-1-carboxylate?
The IUPAC name of methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate (CID 25149636) is methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate?
The canonical SMILES for methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate is COC(=O)n1ccn(C)c1=S.
What is the InChIKey of methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate?
The InChIKey is XCMDFDISEGQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3.
What are the key properties of methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate?
methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate is sourced from PubChem (CID 25149636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).