methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate

C13H20N2O3S — CID 14986212

IUPACmethyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate
SMILESCOC(=O)CCCC(=O)CSc1nc(C)c(C)n1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-5-7-12(17)18-4/h5-8H2,1-4H3
InChIKeyKVYLLUGMPZUYDH-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.04
Rot. Bonds7

About methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate

methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate (PubChem CID 14986212) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate
PubChem CID14986212
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate
SMILESCOC(=O)CCCC(=O)CSc1nc(C)c(C)n1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-5-7-12(17)18-4/h5-8H2,1-4H3
InChIKeyKVYLLUGMPZUYDH-UHFFFAOYSA-N
XLogP2.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate?
The IUPAC name of methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate (CID 14986212) is methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate.
What is the SMILES notation for methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate?
The canonical SMILES for methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate is COC(=O)CCCC(=O)CSc1nc(C)c(C)n1C.
What is the InChIKey of methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate?
The InChIKey is KVYLLUGMPZUYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-5-7-12(17)18-4/h5-8H2,1-4H3.
What are the key properties of methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate?
methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate has a molecular weight of 284.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate is sourced from PubChem (CID 14986212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).