(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one

C25H29ClN2O6S — CID 87702206

IUPAC(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.Cc1occ(O)c(=O)c1O
InChIInChI=1S/C19H23ClN2O2S.C6H6O4/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;1-3-5(8)6(9)4(7)2-10-3/h7-9,11-12,14H,2-6,10,13H2,1H3;2,7-8H,1H3
InChIKeyYEIVWPOTKRSGRY-UHFFFAOYSA-N
MW521.04 g/mol
LogP6.75
Rot. Bonds9

About (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one

(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one (PubChem CID 87702206) has the molecular formula C25H29ClN2O6S and a molecular weight of 521.04 g/mol. Its IUPAC name is (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one.

Molecular Properties

Compound Name(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one
PubChem CID87702206
Molecular FormulaC25H29ClN2O6S
Molecular Weight521.04 g/mol
Exact Mass520.14
IUPAC Name(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.Cc1occ(O)c(=O)c1O
InChIInChI=1S/C19H23ClN2O2S.C6H6O4/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;1-3-5(8)6(9)4(7)2-10-3/h7-9,11-12,14H,2-6,10,13H2,1H3;2,7-8H,1H3
InChIKeyYEIVWPOTKRSGRY-UHFFFAOYSA-N
XLogP6.75
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one?
The IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one (CID 87702206) is (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one.
What is the SMILES notation for (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one?
The canonical SMILES for (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one is CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.Cc1occ(O)c(=O)c1O.
What is the InChIKey of (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one?
The InChIKey is YEIVWPOTKRSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S.C6H6O4/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;1-3-5(8)6(9)4(7)2-10-3/h7-9,11-12,14H,2-6,10,13H2,1H3;2,7-8H,1H3.
What are the key properties of (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one?
(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one has a molecular weight of 521.04 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one is sourced from PubChem (CID 87702206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).