1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane

C15H13Cl2NO3S — CID 70123676

IUPAC1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane
SMILESCS(C)=O.O=C(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIInChI=1S/C13H7Cl2NO2.C2H6OS/c14-10-2-1-9(7-11(10)15)13(18)12(17)8-3-5-16-6-4-8;1-4(2)3/h1-7H;1-2H3
InChIKeyCENRGSLCCDRYPK-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.45
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane

1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane (PubChem CID 70123676) has the molecular formula C15H13Cl2NO3S and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane
PubChem CID70123676
Molecular FormulaC15H13Cl2NO3S
Molecular Weight358.25 g/mol
Exact Mass357.00
IUPAC Name1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane
SMILESCS(C)=O.O=C(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1
InChIInChI=1S/C13H7Cl2NO2.C2H6OS/c14-10-2-1-9(7-11(10)15)13(18)12(17)8-3-5-16-6-4-8;1-4(2)3/h1-7H;1-2H3
InChIKeyCENRGSLCCDRYPK-UHFFFAOYSA-N
XLogP3.45
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-(3,4-dichlorophenyl)ethylidene]methanesulfinamide
CID 164646072
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
CID 102081639
N-(2,4,5-trichlorophenyl)pyridine-4-carboxamide
CID 4098506
(3,4-dichlorophenyl)-[(2S)-2,3-dimethylcyclopropyl]methanone
CID 126593158
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane (CID 70123676) is 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane is CS(C)=O.O=C(C(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane?
The InChIKey is CENRGSLCCDRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO2.C2H6OS/c14-10-2-1-9(7-11(10)15)13(18)12(17)8-3-5-16-6-4-8;1-4(2)3/h1-7H;1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane?
1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane has a molecular weight of 358.25 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-pyridin-4-ylethane-1,2-dione;methylsulfinylmethane is sourced from PubChem (CID 70123676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).