5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H15ClO4S — CID 168600178

IUPAC5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C19H15ClO4S/c1-19(2)23-17(21)13(18(22)24-19)11-12-7-3-5-9-15(12)25-16-10-6-4-8-14(16)20/h3-11H,1-2H3
InChIKeyPMCZPGHSKRXGMT-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.71
Rot. Bonds3

About 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600178) has the molecular formula C19H15ClO4S and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600178
Molecular FormulaC19H15ClO4S
Molecular Weight374.85 g/mol
Exact Mass374.04
IUPAC Name5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C19H15ClO4S/c1-19(2)23-17(21)13(18(22)24-19)11-12-7-3-5-9-15(12)25-16-10-6-4-8-14(16)20/h3-11H,1-2H3
InChIKeyPMCZPGHSKRXGMT-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599167
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598487
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168600381
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600178) is 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccccc2Sc2ccccc2Cl)C(=O)O1.
What is the InChIKey of 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PMCZPGHSKRXGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4S/c1-19(2)23-17(21)13(18(22)24-19)11-12-7-3-5-9-15(12)25-16-10-6-4-8-14(16)20/h3-11H,1-2H3.
What are the key properties of 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 374.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).