N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide

C12H11NO3S — CID 126753898

IUPACN-(3-methyl-2,4-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccccc2)C(=O)CSC1=O
InChIInChI=1S/C12H11NO3S/c1-12(9(14)7-17-11(12)16)13-10(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,15)
InChIKeyWBMFKEQTDLCHTG-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.02
Rot. Bonds2

About N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide

N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide (PubChem CID 126753898) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-(3-methyl-2,4-dioxothiolan-3-yl)benzamide
PubChem CID126753898
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC NameN-(3-methyl-2,4-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccccc2)C(=O)CSC1=O
InChIInChI=1S/C12H11NO3S/c1-12(9(14)7-17-11(12)16)13-10(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,15)
InChIKeyWBMFKEQTDLCHTG-UHFFFAOYSA-N
XLogP1.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide?
The IUPAC name of N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide (CID 126753898) is N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide?
The canonical SMILES for N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2ccccc2)C(=O)CSC1=O.
What is the InChIKey of N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide?
The InChIKey is WBMFKEQTDLCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-12(9(14)7-17-11(12)16)13-10(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide?
N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide has a molecular weight of 249.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 126753898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).