2-(bromomethyl)-1,4-dithiane

C5H9BrS2 — CID 20706937

IUPAC2-(bromomethyl)-1,4-dithiane
SMILESBrCC1CSCCS1
InChIInChI=1S/C5H9BrS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
InChIKeyJIXDHEYPCIZWRK-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.23
Rot. Bonds1

About 2-(bromomethyl)-1,4-dithiane

2-(bromomethyl)-1,4-dithiane (PubChem CID 20706937) has the molecular formula C5H9BrS2 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-(bromomethyl)-1,4-dithiane
PubChem CID20706937
Molecular FormulaC5H9BrS2
Molecular Weight213.16 g/mol
Exact Mass211.93
IUPAC Name2-(bromomethyl)-1,4-dithiane
SMILESBrCC1CSCCS1
InChIInChI=1S/C5H9BrS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
InChIKeyJIXDHEYPCIZWRK-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

4-Bromothiane
CID 13997584
3-Bromotetrahydro-2H-thiopyran
CID 13326885
3,5-Bis(bromomethyl)-1,4-thiaselenane
CID 71383031
2-Bromo-2-methyl-1,3-dithiane
CID 14112419
5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972
2-Bromothiane
CID 23349500
2-(Bromomethyl)-1,3-dithiane
CID 23389787
2,5-Bis(bromomethyl)-1,4-dithiane
CID 67319976
2-(Bromomethyl)thiane
CID 79006804
1-Bromo-2,3-bis(2-bromoethylsulfanyl)propane
CID 87354725
2,5-Bis(bromomethyl)-2,5-dimethyl-1,4-dithiane
CID 139888095
6-Bromo-2,3,4,5-tetrahydrothiopyran-6-ide
CID 153971502

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,4-dithiane?
The IUPAC name of 2-(bromomethyl)-1,4-dithiane (CID 20706937) is 2-(bromomethyl)-1,4-dithiane.
What is the SMILES notation for 2-(bromomethyl)-1,4-dithiane?
The canonical SMILES for 2-(bromomethyl)-1,4-dithiane is BrCC1CSCCS1.
What is the InChIKey of 2-(bromomethyl)-1,4-dithiane?
The InChIKey is JIXDHEYPCIZWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2.
What are the key properties of 2-(bromomethyl)-1,4-dithiane?
2-(bromomethyl)-1,4-dithiane has a molecular weight of 213.16 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,4-dithiane is sourced from PubChem (CID 20706937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).