(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione

C14H14Cl2O3S — CID 22875047

IUPAC(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
SMILESCCO/C=C(/C(C)=O)C(=O)c1ccc(SC)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl2O3S/c1-4-19-7-10(8(2)17)14(18)9-5-6-11(20-3)13(16)12(9)15/h5-7H,4H2,1-3H3/b10-7-
InChIKeyVDFCCZASMYDJHB-YFHOEESVSA-N
MW333.24 g/mol
LogP4.41
Rot. Bonds6

About (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione

(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione (PubChem CID 22875047) has the molecular formula C14H14Cl2O3S and a molecular weight of 333.24 g/mol. Its IUPAC name is (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
PubChem CID22875047
Molecular FormulaC14H14Cl2O3S
Molecular Weight333.24 g/mol
Exact Mass332.00
IUPAC Name(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
SMILESCCO/C=C(/C(C)=O)C(=O)c1ccc(SC)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl2O3S/c1-4-19-7-10(8(2)17)14(18)9-5-6-11(20-3)13(16)12(9)15/h5-7H,4H2,1-3H3/b10-7-
InChIKeyVDFCCZASMYDJHB-YFHOEESVSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The IUPAC name of (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione (CID 22875047) is (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione.
What is the SMILES notation for (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The canonical SMILES for (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione is CCO/C=C(/C(C)=O)C(=O)c1ccc(SC)c(Cl)c1Cl.
What is the InChIKey of (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
The InChIKey is VDFCCZASMYDJHB-YFHOEESVSA-N. The full InChI is InChI=1S/C14H14Cl2O3S/c1-4-19-7-10(8(2)17)14(18)9-5-6-11(20-3)13(16)12(9)15/h5-7H,4H2,1-3H3/b10-7-.
What are the key properties of (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione?
(2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione has a molecular weight of 333.24 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(2,3-dichloro-4-methylsulfanylphenyl)-2-(ethoxymethylidene)butane-1,3-dione is sourced from PubChem (CID 22875047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).