2-(bromomethyl)-1,3-dithiane

C5H9BrS2 — CID 23389787

IUPAC2-(bromomethyl)-1,3-dithiane
SMILESBrCC1SCCCS1
InChIInChI=1S/C5H9BrS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKeyWGRBKBYKWHGIDB-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.58
Rot. Bonds1

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

2-(bromomethyl)-1,3-dithiane (PubChem CID 23389787) has the molecular formula C5H9BrS2 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dithiane
PubChem CID23389787
Molecular FormulaC5H9BrS2
Molecular Weight213.16 g/mol
Exact Mass211.93
IUPAC Name2-(bromomethyl)-1,3-dithiane
SMILESBrCC1SCCCS1
InChIInChI=1S/C5H9BrS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKeyWGRBKBYKWHGIDB-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.58
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

5-Bromo-1,3-dithiane
CID 86097760
2-Bromo-2-methyl-1,3-dithiane
CID 14112419
2-(Bromomethyl)-1,4-dithiane
CID 20706937
5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972
2-Bromothiane
CID 23349500
2-(Bromomethyl)-1,3-dithiepane
CID 23389788
2,5-Bis(bromomethyl)-1,4-dithiane
CID 67319976
2,2-Bis(bromomethyl)-1,4-dithiane
CID 157897772
2-(Bromomethyl)-1,3-dithiane;methane
CID 161214262
2-(Bromomethyl)-1,3-dithiane;methane
CID 161816307
2-(2-Bromoethyl)-1,3-dithiane
CID 11172194
2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
CID 11207207

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dithiane?
The IUPAC name of 2-(bromomethyl)-1,3-dithiane (CID 23389787) is 2-(bromomethyl)-1,3-dithiane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dithiane?
The canonical SMILES for 2-(bromomethyl)-1,3-dithiane is BrCC1SCCCS1.
What is the InChIKey of 2-(bromomethyl)-1,3-dithiane?
The InChIKey is WGRBKBYKWHGIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2.
What are the key properties of 2-(bromomethyl)-1,3-dithiane?
2-(bromomethyl)-1,3-dithiane has a molecular weight of 213.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dithiane is sourced from PubChem (CID 23389787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).