2-(2-bromoethyl)-1,3-dithiane

C6H11BrS2 — CID 11172194

IUPAC2-(2-bromoethyl)-1,3-dithiane
SMILESBrCCC1SCCCS1
InChIInChI=1S/C6H11BrS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
InChIKeyRUWXEZPPLAHETC-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.97
Rot. Bonds2

About 2-(2-bromoethyl)-1,3-dithiane

2-(2-bromoethyl)-1,3-dithiane (PubChem CID 11172194) has the molecular formula C6H11BrS2 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-bromoethyl)-1,3-dithiane
PubChem CID11172194
Molecular FormulaC6H11BrS2
Molecular Weight227.19 g/mol
Exact Mass225.95
IUPAC Name2-(2-bromoethyl)-1,3-dithiane
SMILESBrCCC1SCCCS1
InChIInChI=1S/C6H11BrS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
InChIKeyRUWXEZPPLAHETC-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1,3-dithiane?
The IUPAC name of 2-(2-bromoethyl)-1,3-dithiane (CID 11172194) is 2-(2-bromoethyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-bromoethyl)-1,3-dithiane?
The canonical SMILES for 2-(2-bromoethyl)-1,3-dithiane is BrCCC1SCCCS1.
What is the InChIKey of 2-(2-bromoethyl)-1,3-dithiane?
The InChIKey is RUWXEZPPLAHETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2.
What are the key properties of 2-(2-bromoethyl)-1,3-dithiane?
2-(2-bromoethyl)-1,3-dithiane has a molecular weight of 227.19 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1,3-dithiane is sourced from PubChem (CID 11172194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).