methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate

C8H11BrN2O2S — CID 155933531

IUPACmethyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1c(Br)ncn1C
InChIInChI=1S/C8H11BrN2O2S/c1-11-5-10-7(9)8(11)14-4-3-6(12)13-2/h5H,3-4H2,1-2H3
InChIKeySYJHOBXHCZOQIZ-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate

methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate (PubChem CID 155933531) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate
PubChem CID155933531
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Namemethyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1c(Br)ncn1C
InChIInChI=1S/C8H11BrN2O2S/c1-11-5-10-7(9)8(11)14-4-3-6(12)13-2/h5H,3-4H2,1-2H3
InChIKeySYJHOBXHCZOQIZ-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate (CID 155933531) is methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate is COC(=O)CCSc1c(Br)ncn1C.
What is the InChIKey of methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate?
The InChIKey is SYJHOBXHCZOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-11-5-10-7(9)8(11)14-4-3-6(12)13-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate?
methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate has a molecular weight of 279.16 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate is sourced from PubChem (CID 155933531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).