methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate

C11H12BrNO3S — CID 59750326

IUPACmethyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1SC(=O)N(C)C
InChIInChI=1S/C11H12BrNO3S/c1-13(2)11(15)17-9-6-7(12)4-5-8(9)10(14)16-3/h4-6H,1-3H3
InChIKeyCBVDNAUOANHPNN-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.01
Rot. Bonds2

About methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate

methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate (PubChem CID 59750326) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate
PubChem CID59750326
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Namemethyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1SC(=O)N(C)C
InChIInChI=1S/C11H12BrNO3S/c1-13(2)11(15)17-9-6-7(12)4-5-8(9)10(14)16-3/h4-6H,1-3H3
InChIKeyCBVDNAUOANHPNN-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate?
The IUPAC name of methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate (CID 59750326) is methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate is COC(=O)c1ccc(Br)cc1SC(=O)N(C)C.
What is the InChIKey of methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate?
The InChIKey is CBVDNAUOANHPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-13(2)11(15)17-9-6-7(12)4-5-8(9)10(14)16-3/h4-6H,1-3H3.
What are the key properties of methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate?
methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate has a molecular weight of 318.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate is sourced from PubChem (CID 59750326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).