4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C19H21F3N2O3S2 — CID 10072251

IUPAC4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2SC2CCCCC2)cc1
InChIInChI=1S/C19H21F3N2O3S2/c1-29(26,27)15-9-7-13(8-10-15)16-11-23-24(12-19(20,21)22)18(25)17(16)28-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3
InChIKeyLXKAPPJHMDQZSO-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.30
Rot. Bonds5

About 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10072251) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10072251
Molecular FormulaC19H21F3N2O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC Name4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2SC2CCCCC2)cc1
InChIInChI=1S/C19H21F3N2O3S2/c1-29(26,27)15-9-7-13(8-10-15)16-11-23-24(12-19(20,21)22)18(25)17(16)28-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3
InChIKeyLXKAPPJHMDQZSO-UHFFFAOYSA-N
XLogP4.30
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10072251) is 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2SC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is LXKAPPJHMDQZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S2/c1-29(26,27)15-9-7-13(8-10-15)16-11-23-24(12-19(20,21)22)18(25)17(16)28-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3.
What are the key properties of 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 446.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10072251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).