2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid

C14H11Br2NO3S — CID 87440555

IUPAC2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(Sc2cc(Br)cc(Br)n2)ccc1OCC(=O)O
InChIInChI=1S/C14H11Br2NO3S/c1-8-4-10(2-3-11(8)20-7-14(18)19)21-13-6-9(15)5-12(16)17-13/h2-6H,7H2,1H3,(H,18,19)
InChIKeyDWQJTKUZMOBHLP-UHFFFAOYSA-N
MW433.12 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid

2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 87440555) has the molecular formula C14H11Br2NO3S and a molecular weight of 433.12 g/mol. Its IUPAC name is 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
PubChem CID87440555
Molecular FormulaC14H11Br2NO3S
Molecular Weight433.12 g/mol
Exact Mass430.88
IUPAC Name2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(Sc2cc(Br)cc(Br)n2)ccc1OCC(=O)O
InChIInChI=1S/C14H11Br2NO3S/c1-8-4-10(2-3-11(8)20-7-14(18)19)21-13-6-9(15)5-12(16)17-13/h2-6H,7H2,1H3,(H,18,19)
InChIKeyDWQJTKUZMOBHLP-UHFFFAOYSA-N
XLogP4.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 25183644
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate
CID 67170529
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 68559482
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 157294569
2-(5-bromo-2,4-dimethylquinolin-8-yl)oxyacetic acid
CID 82580334
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid (CID 87440555) is 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(Sc2cc(Br)cc(Br)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is DWQJTKUZMOBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3S/c1-8-4-10(2-3-11(8)20-7-14(18)19)21-13-6-9(15)5-12(16)17-13/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 433.12 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 87440555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).