5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide

C13H9Cl2NO2S2 — CID 4838727

IUPAC5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)C=Cc1c(Cl)cccc1Cl)=C1SCS1
InChIInChI=1S/C13H9Cl2NO2S2/c14-8-2-1-3-9(15)7(8)4-5-10(17)11(12(16)18)13-19-6-20-13/h1-5H,6H2,(H2,16,18)
InChIKeyPBNXGQYDNDAMCY-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.71
Rot. Bonds4

About 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide

5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide (PubChem CID 4838727) has the molecular formula C13H9Cl2NO2S2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide
PubChem CID4838727
Molecular FormulaC13H9Cl2NO2S2
Molecular Weight346.26 g/mol
Exact Mass344.95
IUPAC Name5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)C=Cc1c(Cl)cccc1Cl)=C1SCS1
InChIInChI=1S/C13H9Cl2NO2S2/c14-8-2-1-3-9(15)7(8)4-5-10(17)11(12(16)18)13-19-6-20-13/h1-5H,6H2,(H2,16,18)
InChIKeyPBNXGQYDNDAMCY-UHFFFAOYSA-N
XLogP3.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide?
The IUPAC name of 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide (CID 4838727) is 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide?
The canonical SMILES for 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide is NC(=O)C(C(=O)C=Cc1c(Cl)cccc1Cl)=C1SCS1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide?
The InChIKey is PBNXGQYDNDAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S2/c14-8-2-1-3-9(15)7(8)4-5-10(17)11(12(16)18)13-19-6-20-13/h1-5H,6H2,(H2,16,18).
What are the key properties of 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide?
5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide has a molecular weight of 346.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide is sourced from PubChem (CID 4838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).