N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide

C12H9Cl2NO3S — CID 11515230

IUPACN-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide
SMILESO=C1CSCC(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO3S/c13-7-2-1-6(3-8(7)14)15-12(18)11-9(16)4-19-5-10(11)17/h1-3,11H,4-5H2,(H,15,18)
InChIKeyOZMKGKWAMFUITR-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.43
Rot. Bonds2

About N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide

N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide (PubChem CID 11515230) has the molecular formula C12H9Cl2NO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide
PubChem CID11515230
Molecular FormulaC12H9Cl2NO3S
Molecular Weight318.18 g/mol
Exact Mass316.97
IUPAC NameN-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide
SMILESO=C1CSCC(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO3S/c13-7-2-1-6(3-8(7)14)15-12(18)11-9(16)4-19-5-10(11)17/h1-3,11H,4-5H2,(H,15,18)
InChIKeyOZMKGKWAMFUITR-UHFFFAOYSA-N
XLogP2.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide (CID 11515230) is N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide is O=C1CSCC(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide?
The InChIKey is OZMKGKWAMFUITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S/c13-7-2-1-6(3-8(7)14)15-12(18)11-9(16)4-19-5-10(11)17/h1-3,11H,4-5H2,(H,15,18).
What are the key properties of N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide?
N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide has a molecular weight of 318.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3,5-dioxothiane-4-carboxamide is sourced from PubChem (CID 11515230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).