3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine

C13H12N2O2S — CID 7502887

IUPAC3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
SMILESCCSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H12N2O2S/c1-2-18-13-6-4-10(14-15-13)9-3-5-11-12(7-9)17-8-16-11/h3-7H,2,8H2,1H3
InChIKeyFKMQDFLBAMBDJC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.98
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine

3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine (PubChem CID 7502887) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
PubChem CID7502887
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
SMILESCCSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H12N2O2S/c1-2-18-13-6-4-10(14-15-13)9-3-5-11-12(7-9)17-8-16-11/h3-7H,2,8H2,1H3
InChIKeyFKMQDFLBAMBDJC-UHFFFAOYSA-N
XLogP2.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672483
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-cyclopentylacetamide
CID 7206275
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
CID 51363306
3-ethylsulfanyl-6-(4-fluorophenyl)pyridazine
CID 7502818
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18562271
3-ethylsulfanyl-6-pyridin-4-ylpyridazine
CID 7207301
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 16813518
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672479

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine (CID 7502887) is 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine is CCSc1ccc(-c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine?
The InChIKey is FKMQDFLBAMBDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-18-13-6-4-10(14-15-13)9-3-5-11-12(7-9)17-8-16-11/h3-7H,2,8H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine?
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine has a molecular weight of 260.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine is sourced from PubChem (CID 7502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).