2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid

C10H12BrNO3S — CID 104808205

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO3S/c1-10(2,9(13)14)16(15)6-7-3-8(11)5-12-4-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyQWZNHCXPXQBBQS-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.96
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid

2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 104808205) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID104808205
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO3S/c1-10(2,9(13)14)16(15)6-7-3-8(11)5-12-4-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyQWZNHCXPXQBBQS-UHFFFAOYSA-N
XLogP1.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
CID 104808183
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669
methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
CID 104808198
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
[1-(5-bromo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 150728794
1-(5-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 104802807
5-[(5-bromo-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 104795977
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropan-1-amine
CID 104814114
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid (CID 104808205) is 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)Cc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is QWZNHCXPXQBBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-10(2,9(13)14)16(15)6-7-3-8(11)5-12-4-7/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 306.18 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 104808205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).