methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate

C11H14BrNO2S — CID 79713622

IUPACmethyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncc(Br)cc1C
InChIInChI=1S/C11H14BrNO2S/c1-7-4-9(12)5-13-10(7)16-6-8(2)11(14)15-3/h4-5,8H,6H2,1-3H3
InChIKeyBXADPPZPWTWIRY-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate

methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate (PubChem CID 79713622) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
PubChem CID79713622
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncc(Br)cc1C
InChIInChI=1S/C11H14BrNO2S/c1-7-4-9(12)5-13-10(7)16-6-8(2)11(14)15-3/h4-5,8H,6H2,1-3H3
InChIKeyBXADPPZPWTWIRY-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79718915
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
CID 113491446
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 46307980
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-3-methylbutanoate
CID 79718493
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
methyl 2-methyl-3-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]propanoate
CID 113370707
5-bromo-3-methyl-2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 107754022
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate (CID 79713622) is methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1ncc(Br)cc1C.
What is the InChIKey of methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The InChIKey is BXADPPZPWTWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7-4-9(12)5-13-10(7)16-6-8(2)11(14)15-3/h4-5,8H,6H2,1-3H3.
What are the key properties of methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate has a molecular weight of 304.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 79713622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).