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

C8H15BrS2 — CID 23389790

IUPAC2-(bromomethyl)-4-butyl-1,3-dithiolane
SMILESCCCCC1CSC(CBr)S1
InChIInChI=1S/C8H15BrS2/c1-2-3-4-7-6-10-8(5-9)11-7/h7-8H,2-6H2,1H3
InChIKeyRCPBTYGHXYMZJA-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.75
Rot. Bonds4

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

2-(bromomethyl)-4-butyl-1,3-dithiolane (PubChem CID 23389790) has the molecular formula C8H15BrS2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(bromomethyl)-4-butyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(bromomethyl)-4-butyl-1,3-dithiolane
PubChem CID23389790
Molecular FormulaC8H15BrS2
Molecular Weight255.25 g/mol
Exact Mass253.98
IUPAC Name2-(bromomethyl)-4-butyl-1,3-dithiolane
SMILESCCCCC1CSC(CBr)S1
InChIInChI=1S/C8H15BrS2/c1-2-3-4-7-6-10-8(5-9)11-7/h7-8H,2-6H2,1H3
InChIKeyRCPBTYGHXYMZJA-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.75
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)-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-ethyl-1,3-dithiolane
CID 23389791
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 158583980
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 159593158
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 160805659
2-(Bromomethyl)-4-ethyl-1,3-dithiolane;methane
CID 161485229
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 161525256
2-(Bromomethyl)-4-butyl-1,3-dithiolane;methane
CID 161957023
2-(Bromomethyl)-4-ethyl-1,3-dithiolane;methane
CID 162089708

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-butyl-1,3-dithiolane?
The IUPAC name of 2-(bromomethyl)-4-butyl-1,3-dithiolane (CID 23389790) is 2-(bromomethyl)-4-butyl-1,3-dithiolane.
What is the SMILES notation for 2-(bromomethyl)-4-butyl-1,3-dithiolane?
The canonical SMILES for 2-(bromomethyl)-4-butyl-1,3-dithiolane is CCCCC1CSC(CBr)S1.
What is the InChIKey of 2-(bromomethyl)-4-butyl-1,3-dithiolane?
The InChIKey is RCPBTYGHXYMZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrS2/c1-2-3-4-7-6-10-8(5-9)11-7/h7-8H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-4-butyl-1,3-dithiolane?
2-(bromomethyl)-4-butyl-1,3-dithiolane has a molecular weight of 255.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-butyl-1,3-dithiolane is sourced from PubChem (CID 23389790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).