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

C6H13BrS2 — CID 158583980

IUPAC2-(bromomethyl)-4-methyl-1,3-dithiolane;methane
SMILESC.CC1CSC(CBr)S1
InChIInChI=1S/C5H9BrS2.CH4/c1-4-3-7-5(2-6)8-4;/h4-5H,2-3H2,1H3;1H4
InChIKeyHTPDNXGWQSZQAA-UHFFFAOYSA-N
MW229.21 g/mol
LogP3.21
Rot. Bonds1

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

2-(bromomethyl)-4-methyl-1,3-dithiolane;methane (PubChem CID 158583980) has the molecular formula C6H13BrS2 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane.

Molecular Properties

Compound Name2-(bromomethyl)-4-methyl-1,3-dithiolane;methane
PubChem CID158583980
Molecular FormulaC6H13BrS2
Molecular Weight229.21 g/mol
Exact Mass227.96
IUPAC Name2-(bromomethyl)-4-methyl-1,3-dithiolane;methane
SMILESC.CC1CSC(CBr)S1
InChIInChI=1S/C5H9BrS2.CH4/c1-4-3-7-5(2-6)8-4;/h4-5H,2-3H2,1H3;1H4
InChIKeyHTPDNXGWQSZQAA-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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)-4,5-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-methyl-1,3-dithiolane;methane?
The IUPAC name of 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane (CID 158583980) is 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane.
What is the SMILES notation for 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane?
The canonical SMILES for 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane is C.CC1CSC(CBr)S1.
What is the InChIKey of 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane?
The InChIKey is HTPDNXGWQSZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS2.CH4/c1-4-3-7-5(2-6)8-4;/h4-5H,2-3H2,1H3;1H4.
What are the key properties of 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane?
2-(bromomethyl)-4-methyl-1,3-dithiolane;methane has a molecular weight of 229.21 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methyl-1,3-dithiolane;methane is sourced from PubChem (CID 158583980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).