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

C8H19BrS2 — CID 160805659

IUPAC2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
SMILESC.C.CC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2.2CH4/c1-4-5(2)9-6(3-7)8-4;;/h4-6H,3H2,1-2H3;2*1H4
InChIKeySDQNREMKKRJCIV-UHFFFAOYSA-N
MW259.28 g/mol
LogP4.24
Rot. Bonds1

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

2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane (PubChem CID 160805659) has the molecular formula C8H19BrS2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane.

Molecular Properties

Compound Name2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
PubChem CID160805659
Molecular FormulaC8H19BrS2
Molecular Weight259.28 g/mol
Exact Mass258.01
IUPAC Name2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
SMILESC.C.CC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2.2CH4/c1-4-5(2)9-6(3-7)8-4;;/h4-6H,3H2,1-2H3;2*1H4
InChIKeySDQNREMKKRJCIV-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 54.24
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

3,5-Dipropyl-[1,2,4]trithiolane, stereoisomer 1
CID 20567283
2-(2-Bromoethyl)-1,3-dithiolane
CID 12080995
2-(2-Bromoethyl)-4-methyl-1,3-dithiolane
CID 12080998
1,3-Dithiolane, 2-(bromomethyl)-4-methyl-
CID 12081001
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-dithiolane
CID 20398670
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane
CID 23389789
2-(Bromomethyl)-4-butyl-1,3-dithiolane
CID 23389790
2-(Bromomethyl)-4-ethyl-1,3-dithiolane
CID 23389791
2-Butylsulfanylthiolane
CID 91050924
2-(Bromomethyl)-1,3-dithiepane;methane
CID 158372491
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 158583980
Ethane;2-ethyl-2-methyl-1,3-dithiolane;methane
CID 159433157

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane?
The IUPAC name of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane (CID 160805659) is 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane.
What is the SMILES notation for 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane?
The canonical SMILES for 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane is C.C.CC1SC(CBr)SC1C.
What is the InChIKey of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane?
The InChIKey is SDQNREMKKRJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2.2CH4/c1-4-5(2)9-6(3-7)8-4;;/h4-6H,3H2,1-2H3;2*1H4.
What are the key properties of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane?
2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane has a molecular weight of 259.28 g/mol, XLogP of 4.24, 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;methane is sourced from PubChem (CID 160805659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).