2-(bromomethyl)-1,3-dithiolane;methane

C6H15BrS2 — CID 160564273

IUPAC2-(bromomethyl)-1,3-dithiolane;methane
SMILESBrCC1SCCS1.C.C
InChIInChI=1S/C4H7BrS2.2CH4/c5-3-4-6-1-2-7-4;;/h4H,1-3H2;2*1H4
InChIKeyQZSIWVLTQWNBSO-UHFFFAOYSA-N
MW231.22 g/mol
LogP3.46
Rot. Bonds1

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

2-(bromomethyl)-1,3-dithiolane;methane (PubChem CID 160564273) has the molecular formula C6H15BrS2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dithiolane;methane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dithiolane;methane
PubChem CID160564273
Molecular FormulaC6H15BrS2
Molecular Weight231.22 g/mol
Exact Mass229.98
IUPAC Name2-(bromomethyl)-1,3-dithiolane;methane
SMILESBrCC1SCCS1.C.C
InChIInChI=1S/C4H7BrS2.2CH4/c5-3-4-6-1-2-7-4;;/h4H,1-3H2;2*1H4
InChIKeyQZSIWVLTQWNBSO-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.46
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-(2-Bromoethyl)-4-methyl-1,3-dithiolane
CID 12080998
2-(Bromomethyl)-1,3-dithiolane
CID 12081000
1,3-Dithiolane, 2-(bromomethyl)-4-methyl-
CID 12081001
1-(2-Bromoethylsulfanyl)-2-methylsulfanylethane
CID 19010428
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)-1,3-dithiolane;methane
CID 160307079
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 160805659
2-(Bromomethyl)-4-ethyl-1,3-dithiolane;methane
CID 161485229

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dithiolane;methane?
The IUPAC name of 2-(bromomethyl)-1,3-dithiolane;methane (CID 160564273) is 2-(bromomethyl)-1,3-dithiolane;methane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dithiolane;methane?
The canonical SMILES for 2-(bromomethyl)-1,3-dithiolane;methane is BrCC1SCCS1.C.C.
What is the InChIKey of 2-(bromomethyl)-1,3-dithiolane;methane?
The InChIKey is QZSIWVLTQWNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrS2.2CH4/c5-3-4-6-1-2-7-4;;/h4H,1-3H2;2*1H4.
What are the key properties of 2-(bromomethyl)-1,3-dithiolane;methane?
2-(bromomethyl)-1,3-dithiolane;methane has a molecular weight of 231.22 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dithiolane;methane is sourced from PubChem (CID 160564273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).