[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate

C11H12BrNOS2 — CID 5046675

IUPAC[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyJXCYTTXTXUWVOP-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.21
Rot. Bonds3

About [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 5046675) has the molecular formula C11H12BrNOS2 and a molecular weight of 318.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID5046675
Molecular FormulaC11H12BrNOS2
Molecular Weight318.26 g/mol
Exact Mass316.95
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyJXCYTTXTXUWVOP-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 5046675) is [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is JXCYTTXTXUWVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 318.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 5046675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).