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

C7H15BrS2 — CID 159593158

IUPAC2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
SMILESC.CC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2.CH4/c1-4-5(2)9-6(3-7)8-4;/h4-6H,3H2,1-2H3;1H4
InChIKeyMKMMVJVDDLWIFY-UHFFFAOYSA-N
MW243.24 g/mol
LogP3.60
Rot. Bonds1

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

2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane (PubChem CID 159593158) has the molecular formula C7H15BrS2 and a molecular weight of 243.24 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 CID159593158
Molecular FormulaC7H15BrS2
Molecular Weight243.24 g/mol
Exact Mass241.98
IUPAC Name2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
SMILESC.CC1SC(CBr)SC1C
InChIInChI=1S/C6H11BrS2.CH4/c1-4-5(2)9-6(3-7)8-4;/h4-6H,3H2,1-2H3;1H4
InChIKeyMKMMVJVDDLWIFY-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 53.60
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
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-methyl-1,3-dithiolane;methane
CID 158583980
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)-4,5-dimethyl-1,3-dithiolane;methane?
The IUPAC name of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane (CID 159593158) 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.CC1SC(CBr)SC1C.
What is the InChIKey of 2-(bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane?
The InChIKey is MKMMVJVDDLWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2.CH4/c1-4-5(2)9-6(3-7)8-4;/h4-6H,3H2,1-2H3;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 243.24 g/mol, XLogP of 3.60, 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 159593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).