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

C11H14BrNO2S — CID 105366586

IUPAC2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCc1cnc(SC(C(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C11H14BrNO2S/c1-6(2)9(11(14)15)16-10-8(12)4-7(3)5-13-10/h4-6,9H,1-3H3,(H,14,15)
InChIKeyQKYPDFGBKUZMSI-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.35
Rot. Bonds4

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

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105366586) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
PubChem CID105366586
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCc1cnc(SC(C(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C11H14BrNO2S/c1-6(2)9(11(14)15)16-10-8(12)4-7(3)5-13-10/h4-6,9H,1-3H3,(H,14,15)
InChIKeyQKYPDFGBKUZMSI-UHFFFAOYSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (CID 105366586) is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is Cc1cnc(SC(C(=O)O)C(C)C)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is QKYPDFGBKUZMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-6(2)9(11(14)15)16-10-8(12)4-7(3)5-13-10/h4-6,9H,1-3H3,(H,14,15).
What are the key properties of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 304.21 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105366586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).