(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate

C11H14BrNO2S3 — CID 101124249

IUPAC(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2S3/c1-3-13(4-2)11(16)17-18(14,15)10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyKZLKABZCUXKRMR-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.50
Rot. Bonds4

About (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate

(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate (PubChem CID 101124249) has the molecular formula C11H14BrNO2S3 and a molecular weight of 368.34 g/mol. Its IUPAC name is (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate
PubChem CID101124249
Molecular FormulaC11H14BrNO2S3
Molecular Weight368.34 g/mol
Exact Mass366.94
IUPAC Name(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2S3/c1-3-13(4-2)11(16)17-18(14,15)10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyKZLKABZCUXKRMR-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate?
The IUPAC name of (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate (CID 101124249) is (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate?
The canonical SMILES for (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate?
The InChIKey is KZLKABZCUXKRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S3/c1-3-13(4-2)11(16)17-18(14,15)10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate?
(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate has a molecular weight of 368.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 101124249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).