3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide

C11H12BrNO3S — CID 16620543

IUPAC3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)
InChIKeyOQJFEVJVEZCBHB-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.37
Rot. Bonds2

About 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide

3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 16620543) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID16620543
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)
InChIKeyOQJFEVJVEZCBHB-UHFFFAOYSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide (CID 16620543) is 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is OQJFEVJVEZCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14).
What are the key properties of 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide?
3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 318.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 16620543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).