2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid

C13H12N2O2S — CID 64929753

IUPAC2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid
SMILESCc1ccc(Sc2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C13H12N2O2S/c1-9-2-7-12(15-14-9)18-11-5-3-10(4-6-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyJPAGAUTZNLVUJZ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid

2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid (PubChem CID 64929753) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid
PubChem CID64929753
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid
SMILESCc1ccc(Sc2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C13H12N2O2S/c1-9-2-7-12(15-14-9)18-11-5-3-10(4-6-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyJPAGAUTZNLVUJZ-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-pyridazin-3-ylsulfanylphenyl)acetic acid
CID 64927782
2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64929366
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
CID 114786375
4-(6-methylpyridazin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79140538
2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64927194
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
CID 64928769
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-(4-pyrazolo[1,5-a]pyrimidin-5-ylsulfanylphenyl)acetic acid
CID 115372236

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid (CID 64929753) is 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid is Cc1ccc(Sc2ccc(CC(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The InChIKey is JPAGAUTZNLVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-2-7-12(15-14-9)18-11-5-3-10(4-6-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid?
2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid has a molecular weight of 260.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64929753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).