4,5-bis(bromomethyl)-1,3-dithiolane

C5H8Br2S2 — CID 86164107

IUPAC4,5-bis(bromomethyl)-1,3-dithiolane
SMILESBrCC1SCSC1CBr
InChIInChI=1S/C5H8Br2S2/c6-1-4-5(2-7)9-3-8-4/h4-5H,1-3H2
InChIKeyNZGHCMHGOCXQOE-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.95
Rot. Bonds2

About 4,5-bis(bromomethyl)-1,3-dithiolane

4,5-bis(bromomethyl)-1,3-dithiolane (PubChem CID 86164107) has the molecular formula C5H8Br2S2 and a molecular weight of 292.06 g/mol. Its IUPAC name is 4,5-bis(bromomethyl)-1,3-dithiolane.

Molecular Properties

Compound Name4,5-bis(bromomethyl)-1,3-dithiolane
PubChem CID86164107
Molecular FormulaC5H8Br2S2
Molecular Weight292.06 g/mol
Exact Mass289.84
IUPAC Name4,5-bis(bromomethyl)-1,3-dithiolane
SMILESBrCC1SCSC1CBr
InChIInChI=1S/C5H8Br2S2/c6-1-4-5(2-7)9-3-8-4/h4-5H,1-3H2
InChIKeyNZGHCMHGOCXQOE-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.95
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
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
2,5-Dibromothiolane
CID 57554595
1-Bromo-2,3-bis(2-bromoethylsulfanyl)propane
CID 87354725
2-(Bromomethyl)-4-methyl-1,3-dithiolane;methane
CID 158583980
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 159593158
2-(Bromomethyl)-4-ethyl-1,3-dithiolane;methane
CID 162089708
2-(1,3,3,3-Tetrabromopropyl)-1,3-dithiolane
CID 10917580

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(bromomethyl)-1,3-dithiolane?
The IUPAC name of 4,5-bis(bromomethyl)-1,3-dithiolane (CID 86164107) is 4,5-bis(bromomethyl)-1,3-dithiolane.
What is the SMILES notation for 4,5-bis(bromomethyl)-1,3-dithiolane?
The canonical SMILES for 4,5-bis(bromomethyl)-1,3-dithiolane is BrCC1SCSC1CBr.
What is the InChIKey of 4,5-bis(bromomethyl)-1,3-dithiolane?
The InChIKey is NZGHCMHGOCXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2S2/c6-1-4-5(2-7)9-3-8-4/h4-5H,1-3H2.
What are the key properties of 4,5-bis(bromomethyl)-1,3-dithiolane?
4,5-bis(bromomethyl)-1,3-dithiolane has a molecular weight of 292.06 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(bromomethyl)-1,3-dithiolane is sourced from PubChem (CID 86164107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).