3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

C10H12BrNO2S — CID 114869053

IUPAC3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(SCC(C)C(=O)O)ncc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6-3-9(12-4-8(6)11)15-5-7(2)10(13)14/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeySOTCNYVAQSLMQP-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.97
Rot. Bonds4

About 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114869053) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
PubChem CID114869053
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(SCC(C)C(=O)O)ncc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6-3-9(12-4-8(6)11)15-5-7(2)10(13)14/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeySOTCNYVAQSLMQP-UHFFFAOYSA-N
XLogP2.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (CID 114869053) is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is Cc1cc(SCC(C)C(=O)O)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is SOTCNYVAQSLMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-6-3-9(12-4-8(6)11)15-5-7(2)10(13)14/h3-4,7H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114869053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).