3-(bromomethylsulfanyl)-3-fluoroprop-1-ene

C4H6BrFS — CID 88500062

IUPAC3-(bromomethylsulfanyl)-3-fluoroprop-1-ene
SMILESC=CC(F)SCBr
InChIInChI=1S/C4H6BrFS/c1-2-4(6)7-3-5/h2,4H,1,3H2
InChIKeySHRAILFADWBUNS-UHFFFAOYSA-N
MW185.06 g/mol
LogP2.55
Rot. Bonds3

About 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene

3-(bromomethylsulfanyl)-3-fluoroprop-1-ene (PubChem CID 88500062) has the molecular formula C4H6BrFS and a molecular weight of 185.06 g/mol. Its IUPAC name is 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene.

Molecular Properties

Compound Name3-(bromomethylsulfanyl)-3-fluoroprop-1-ene
PubChem CID88500062
Molecular FormulaC4H6BrFS
Molecular Weight185.06 g/mol
Exact Mass183.94
IUPAC Name3-(bromomethylsulfanyl)-3-fluoroprop-1-ene
SMILESC=CC(F)SCBr
InChIInChI=1S/C4H6BrFS/c1-2-4(6)7-3-5/h2,4H,1,3H2
InChIKeySHRAILFADWBUNS-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene?
The IUPAC name of 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene (CID 88500062) is 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene.
What is the SMILES notation for 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene?
The canonical SMILES for 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene is C=CC(F)SCBr.
What is the InChIKey of 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene?
The InChIKey is SHRAILFADWBUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrFS/c1-2-4(6)7-3-5/h2,4H,1,3H2.
What are the key properties of 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene?
3-(bromomethylsulfanyl)-3-fluoroprop-1-ene has a molecular weight of 185.06 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylsulfanyl)-3-fluoroprop-1-ene is sourced from PubChem (CID 88500062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).