methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate

C10H16N2O2S — CID 65137557

IUPACmethyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSCC(C)C)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)5-15-6-9-11-4-8(12-9)10(13)14-3/h4,7H,5-6H2,1-3H3,(H,11,12)
InChIKeyQDKAPFVBOACCRN-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate

methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate (PubChem CID 65137557) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
PubChem CID65137557
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSCC(C)C)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)5-15-6-9-11-4-8(12-9)10(13)14-3/h4,7H,5-6H2,1-3H3,(H,11,12)
InChIKeyQDKAPFVBOACCRN-UHFFFAOYSA-N
XLogP2.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate (CID 65137557) is methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(CSCC(C)C)[nH]1.
What is the InChIKey of methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The InChIKey is QDKAPFVBOACCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)5-15-6-9-11-4-8(12-9)10(13)14-3/h4,7H,5-6H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate?
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate has a molecular weight of 228.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 65137557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).