5-bromo-2,4,6-trimethyl-1,3-dithiane

C7H13BrS2 — CID 20706972

IUPAC5-bromo-2,4,6-trimethyl-1,3-dithiane
SMILESCC1SC(C)C(Br)C(C)S1
InChIInChI=1S/C7H13BrS2/c1-4-7(8)5(2)10-6(3)9-4/h4-7H,1-3H3
InChIKeyWHNKHCJRCNMWCK-UHFFFAOYSA-N
MW241.22 g/mol
LogP3.35
Rot. Bonds

About 5-bromo-2,4,6-trimethyl-1,3-dithiane

5-bromo-2,4,6-trimethyl-1,3-dithiane (PubChem CID 20706972) has the molecular formula C7H13BrS2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 5-bromo-2,4,6-trimethyl-1,3-dithiane.

Molecular Properties

Compound Name5-bromo-2,4,6-trimethyl-1,3-dithiane
PubChem CID20706972
Molecular FormulaC7H13BrS2
Molecular Weight241.22 g/mol
Exact Mass239.96
IUPAC Name5-bromo-2,4,6-trimethyl-1,3-dithiane
SMILESCC1SC(C)C(Br)C(C)S1
InChIInChI=1S/C7H13BrS2/c1-4-7(8)5(2)10-6(3)9-4/h4-7H,1-3H3
InChIKeyWHNKHCJRCNMWCK-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 53.35
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
2-Bromo-2-methyl-1,3-dithiane
CID 14112419
2-(Bromomethyl)-1,4-dithiane
CID 20706937
2-Bromothiane
CID 23349500
2-(Bromomethyl)-1,3-dithiane
CID 23389787
2-(Bromomethyl)-1,3-dithiane;methane
CID 161214262
2-(Bromomethyl)-1,3-dithiane;methane
CID 161816307
2-Bromo-6-methylthiane
CID 174422605
2-(2-Bromoethyl)-1,3-dithiane
CID 11172194
2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
CID 11207207
2-(4-Bromopentyl)-1,3-dithiane
CID 15751235

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4,6-trimethyl-1,3-dithiane?
The IUPAC name of 5-bromo-2,4,6-trimethyl-1,3-dithiane (CID 20706972) is 5-bromo-2,4,6-trimethyl-1,3-dithiane.
What is the SMILES notation for 5-bromo-2,4,6-trimethyl-1,3-dithiane?
The canonical SMILES for 5-bromo-2,4,6-trimethyl-1,3-dithiane is CC1SC(C)C(Br)C(C)S1.
What is the InChIKey of 5-bromo-2,4,6-trimethyl-1,3-dithiane?
The InChIKey is WHNKHCJRCNMWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrS2/c1-4-7(8)5(2)10-6(3)9-4/h4-7H,1-3H3.
What are the key properties of 5-bromo-2,4,6-trimethyl-1,3-dithiane?
5-bromo-2,4,6-trimethyl-1,3-dithiane has a molecular weight of 241.22 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4,6-trimethyl-1,3-dithiane is sourced from PubChem (CID 20706972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).