3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid

C18H14N2O2S — CID 42763696

IUPAC3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H14N2O2S/c21-18(22)15-8-4-5-13(11-15)12-23-17-10-9-16(19-20-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,21,22)
InChIKeyKKXLWDJANNHZCC-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.13
Rot. Bonds5

About 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid

3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 42763696) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
PubChem CID42763696
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H14N2O2S/c21-18(22)15-8-4-5-13(11-15)12-23-17-10-9-16(19-20-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,21,22)
InChIKeyKKXLWDJANNHZCC-UHFFFAOYSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutyl)-3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzamide
CID 6413649
N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 6402544
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyridazine
CID 7205692
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6402537
N-(4-fluorophenyl)-3-[[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 42763751
3-(4-bromophenyl)-6-[(3-chlorophenyl)methylsulfanyl]pyridazine
CID 43936866
N-benzyl-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502583
3-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 8699888
3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 15006556
(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6414107
2-(6-phenylpyridazin-3-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 6402505

Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid (CID 42763696) is 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2ccc(-c3ccccc3)nn2)c1.
What is the InChIKey of 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is KKXLWDJANNHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-18(22)15-8-4-5-13(11-15)12-23-17-10-9-16(19-20-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,21,22).
What are the key properties of 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid?
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 322.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 42763696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).