2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane

C6H11BrS2 — CID 23389789

IUPAC2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane
SMILESCC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3
InChIKeyRGRVUQCTKABDGE-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.96
Rot. Bonds1

About 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane

2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane (PubChem CID 23389789) has the molecular formula C6H11BrS2 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane
PubChem CID23389789
Molecular FormulaC6H11BrS2
Molecular Weight227.19 g/mol
Exact Mass225.95
IUPAC Name2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane
SMILESCC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3
InChIKeyRGRVUQCTKABDGE-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.96
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-(2-Bromoethyl)-1,3-dithiolane
CID 12080995
2-Bromo-1,3-bis(ethylsulfanyl)propane
CID 71445885
2-(2-Bromoethyl)-4-methyl-1,3-dithiolane
CID 12080998
1,3-Dithiolane, 2-(bromomethyl)-4-methyl-
CID 12081001
2-(Bromomethyl)-4-butyl-1,3-dithiolane
CID 23389790
2-(Bromomethyl)-4-ethyl-1,3-dithiolane
CID 23389791
4,5-Bis(bromomethyl)-1,3-dithiolane
CID 86164107
2-Bromo-5-methylthiolane
CID 153530600
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 158583980
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 159593158
2-(Bromomethyl)-1,3-dithiolane;methane
CID 160307079
2-(Bromomethyl)-1,3-dithiolane;methane
CID 160564273

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane?
The IUPAC name of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane (CID 23389789) is 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane.
What is the SMILES notation for 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane?
The canonical SMILES for 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane is CC1SC(CBr)SC1C.
What is the InChIKey of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane?
The InChIKey is RGRVUQCTKABDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane?
2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane has a molecular weight of 227.19 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane is sourced from PubChem (CID 23389789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).