2-(bromomethyl)-1,3-dithiane;methane

C6H13BrS2 — CID 161214262

IUPAC2-(bromomethyl)-1,3-dithiane;methane
SMILESBrCC1SCCCS1.C
InChIInChI=1S/C5H9BrS2.CH4/c6-4-5-7-2-1-3-8-5;/h5H,1-4H2;1H4
InChIKeyUWQMCXOIDDSAKS-UHFFFAOYSA-N
MW229.21 g/mol
LogP3.21
Rot. Bonds1

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

2-(bromomethyl)-1,3-dithiane;methane (PubChem CID 161214262) has the molecular formula C6H13BrS2 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dithiane;methane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dithiane;methane
PubChem CID161214262
Molecular FormulaC6H13BrS2
Molecular Weight229.21 g/mol
Exact Mass227.96
IUPAC Name2-(bromomethyl)-1,3-dithiane;methane
SMILESBrCC1SCCCS1.C
InChIInChI=1S/C5H9BrS2.CH4/c6-4-5-7-2-1-3-8-5;/h5H,1-4H2;1H4
InChIKeyUWQMCXOIDDSAKS-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 53.21
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

2-Bromo-1,3-bis(ethylsulfanyl)propane
CID 71445885
5-Bromo-1,3-dithiane
CID 86097760
1,3-Dithiolane, 2-(bromomethyl)-4-methyl-
CID 12081001
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-(Bromomethyl)-1,3-dithiane
CID 23389787
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane
CID 23389789
2-(Bromomethyl)-4-ethyl-1,3-dithiolane
CID 23389791
2,5-Bis(bromomethyl)-1,4-dithiane
CID 67319976
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 158583980
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 159593158

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dithiane;methane?
The IUPAC name of 2-(bromomethyl)-1,3-dithiane;methane (CID 161214262) is 2-(bromomethyl)-1,3-dithiane;methane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dithiane;methane?
The canonical SMILES for 2-(bromomethyl)-1,3-dithiane;methane is BrCC1SCCCS1.C.
What is the InChIKey of 2-(bromomethyl)-1,3-dithiane;methane?
The InChIKey is UWQMCXOIDDSAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS2.CH4/c6-4-5-7-2-1-3-8-5;/h5H,1-4H2;1H4.
What are the key properties of 2-(bromomethyl)-1,3-dithiane;methane?
2-(bromomethyl)-1,3-dithiane;methane has a molecular weight of 229.21 g/mol, XLogP of 3.21, 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;methane is sourced from PubChem (CID 161214262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).