6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol

C37H42N2O2S — CID 143692740

IUPAC6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol
SMILESCC(C)C(O)=C1CCC1.O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1
InChIInChI=1S/C29H28N2OS.C8H14O/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22;1-6(2)8(9)7-4-3-5-7/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2;6,9H,3-5H2,1-2H3
InChIKeyAOIYKRFWFCRAKN-UHFFFAOYSA-N
MW578.82 g/mol
LogP9.12
Rot. Bonds9

About 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol

6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol (PubChem CID 143692740) has the molecular formula C37H42N2O2S and a molecular weight of 578.82 g/mol. Its IUPAC name is 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol.

Molecular Properties

Compound Name6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol
PubChem CID143692740
Molecular FormulaC37H42N2O2S
Molecular Weight578.82 g/mol
Exact Mass578.30
IUPAC Name6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol
SMILESCC(C)C(O)=C1CCC1.O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1
InChIInChI=1S/C29H28N2OS.C8H14O/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22;1-6(2)8(9)7-4-3-5-7/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2;6,9H,3-5H2,1-2H3
InChIKeyAOIYKRFWFCRAKN-UHFFFAOYSA-N
XLogP9.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-Benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one
CID 143692741

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol?
The IUPAC name of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol (CID 143692740) is 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol.
What is the SMILES notation for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol?
The canonical SMILES for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol is CC(C)C(O)=C1CCC1.O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1.
What is the InChIKey of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol?
The InChIKey is AOIYKRFWFCRAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2OS.C8H14O/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22;1-6(2)8(9)7-4-3-5-7/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2;6,9H,3-5H2,1-2H3.
What are the key properties of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol?
6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol has a molecular weight of 578.82 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one;1-cyclobutylidene-2-methylpropan-1-ol is sourced from PubChem (CID 143692740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).