4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide

C6H13Br2NO2S — CID 75480345

IUPAC4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide
SMILESBr.O=S1(=O)CCN(CCBr)CC1
InChIInChI=1S/C6H12BrNO2S.BrH/c7-1-2-8-3-5-11(9,10)6-4-8;/h1-6H2;1H
InChIKeyAIYPYKOCNZNZKU-UHFFFAOYSA-N
MW323.05 g/mol
LogP0.69
Rot. Bonds2

About 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide

4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide (PubChem CID 75480345) has the molecular formula C6H13Br2NO2S and a molecular weight of 323.05 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide.

Molecular Properties

Compound Name4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide
PubChem CID75480345
Molecular FormulaC6H13Br2NO2S
Molecular Weight323.05 g/mol
Exact Mass320.90
IUPAC Name4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide
SMILESBr.O=S1(=O)CCN(CCBr)CC1
InChIInChI=1S/C6H12BrNO2S.BrH/c7-1-2-8-3-5-11(9,10)6-4-8;/h1-6H2;1H
InChIKeyAIYPYKOCNZNZKU-UHFFFAOYSA-N
XLogP0.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.05
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide?
The IUPAC name of 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide (CID 75480345) is 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide.
What is the SMILES notation for 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide?
The canonical SMILES for 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide is Br.O=S1(=O)CCN(CCBr)CC1.
What is the InChIKey of 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide?
The InChIKey is AIYPYKOCNZNZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2S.BrH/c7-1-2-8-3-5-11(9,10)6-4-8;/h1-6H2;1H.
What are the key properties of 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide?
4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide has a molecular weight of 323.05 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1,4-thiazinane 1,1-dioxide;hydrobromide is sourced from PubChem (CID 75480345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).