dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one

C13H16N2O3PS3- — CID 21151593

IUPACdimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one
SMILESCOP(=S)([S-])OC.O=c1ccc(-c2ccccc2)nn1CS
InChIInChI=1S/C11H10N2OS.C2H7O2PS2/c14-11-7-6-10(12-13(11)8-15)9-4-2-1-3-5-9;1-3-5(6,7)4-2/h1-7,15H,8H2;1-2H3,(H,6,7)/p-1
InChIKeyOFZWXHHEXCWMOV-UHFFFAOYSA-M
MW375.46 g/mol
LogP2.85
Rot. Bonds4

About dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one

dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one (PubChem CID 21151593) has the molecular formula C13H16N2O3PS3- and a molecular weight of 375.46 g/mol. Its IUPAC name is dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Namedimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one
PubChem CID21151593
Molecular FormulaC13H16N2O3PS3-
Molecular Weight375.46 g/mol
Exact Mass375.01
IUPAC Namedimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one
SMILESCOP(=S)([S-])OC.O=c1ccc(-c2ccccc2)nn1CS
InChIInChI=1S/C11H10N2OS.C2H7O2PS2/c14-11-7-6-10(12-13(11)8-15)9-4-2-1-3-5-9;1-3-5(6,7)4-2/h1-7,15H,8H2;1-2H3,(H,6,7)/p-1
InChIKeyOFZWXHHEXCWMOV-UHFFFAOYSA-M
XLogP2.85
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
methyl (2S)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]propanoate
CID 91901510
2-(2-hydroxy-3-propan-2-yloxypropyl)-6-phenylpyridazin-3-one
CID 110905257
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
2-[4-(methylamino)butyl]-6-phenylpyridazin-3-one
CID 13103478
2-[(2-fluorophenyl)methyl]-6-phenylpyridazin-3-one
CID 6461113
2-[2-[[(2R)-butan-2-yl]amino]ethyl]-6-phenylpyridazin-3-one
CID 95122748
2-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 51100618
(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
CID 55884026
2-methyl-6-(4-phenylphenyl)pyridazin-3-one
CID 57150273
6-(4-aminophenyl)-2-ethylpyridazin-3-one
CID 82105433
2-[(3,4-dichlorophenyl)methyl]-6-phenylpyridazin-3-one
CID 8698921

Frequently Asked Questions

What is the IUPAC name of dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one (CID 21151593) is dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one is COP(=S)([S-])OC.O=c1ccc(-c2ccccc2)nn1CS.
What is the InChIKey of dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is OFZWXHHEXCWMOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2OS.C2H7O2PS2/c14-11-7-6-10(12-13(11)8-15)9-4-2-1-3-5-9;1-3-5(6,7)4-2/h1-7,15H,8H2;1-2H3,(H,6,7)/p-1.
What are the key properties of dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one?
dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 375.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 21151593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).