2-(bromomethyl)-4-ethyl-1,3-dithiolane

C6H11BrS2 — CID 23389791

IUPAC2-(bromomethyl)-4-ethyl-1,3-dithiolane
SMILESCCC1CSC(CBr)S1
InChIInChI=1S/C6H11BrS2/c1-2-5-4-8-6(3-7)9-5/h5-6H,2-4H2,1H3
InChIKeyFYPJNOVOTLXUDU-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.97
Rot. Bonds2

About 2-(bromomethyl)-4-ethyl-1,3-dithiolane

2-(bromomethyl)-4-ethyl-1,3-dithiolane (PubChem CID 23389791) has the molecular formula C6H11BrS2 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(bromomethyl)-4-ethyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(bromomethyl)-4-ethyl-1,3-dithiolane
PubChem CID23389791
Molecular FormulaC6H11BrS2
Molecular Weight227.19 g/mol
Exact Mass225.95
IUPAC Name2-(bromomethyl)-4-ethyl-1,3-dithiolane
SMILESCCC1CSC(CBr)S1
InChIInChI=1S/C6H11BrS2/c1-2-5-4-8-6(3-7)9-5/h5-6H,2-4H2,1H3
InChIKeyFYPJNOVOTLXUDU-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.97
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)-4,5-dimethyl-1,3-dithiolane
CID 23389789
2-(Bromomethyl)-4-butyl-1,3-dithiolane
CID 23389790
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-ethyl-1,3-dithiolane?
The IUPAC name of 2-(bromomethyl)-4-ethyl-1,3-dithiolane (CID 23389791) is 2-(bromomethyl)-4-ethyl-1,3-dithiolane.
What is the SMILES notation for 2-(bromomethyl)-4-ethyl-1,3-dithiolane?
The canonical SMILES for 2-(bromomethyl)-4-ethyl-1,3-dithiolane is CCC1CSC(CBr)S1.
What is the InChIKey of 2-(bromomethyl)-4-ethyl-1,3-dithiolane?
The InChIKey is FYPJNOVOTLXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2/c1-2-5-4-8-6(3-7)9-5/h5-6H,2-4H2,1H3.
What are the key properties of 2-(bromomethyl)-4-ethyl-1,3-dithiolane?
2-(bromomethyl)-4-ethyl-1,3-dithiolane has a molecular weight of 227.19 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-ethyl-1,3-dithiolane is sourced from PubChem (CID 23389791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).