2-bromo-3-hexyl-2,3-dihydrothiophene

C10H17BrS — CID 147988051

IUPAC2-bromo-3-hexyl-2,3-dihydrothiophene
SMILESCCCCCCC1C=CSC1Br
InChIInChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-10H,2-6H2,1H3
InChIKeyIUMXPJPGUMGJSQ-UHFFFAOYSA-N
MW249.22 g/mol
LogP4.55
Rot. Bonds5

About 2-bromo-3-hexyl-2,3-dihydrothiophene

2-bromo-3-hexyl-2,3-dihydrothiophene (PubChem CID 147988051) has the molecular formula C10H17BrS and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-bromo-3-hexyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-bromo-3-hexyl-2,3-dihydrothiophene
PubChem CID147988051
Molecular FormulaC10H17BrS
Molecular Weight249.22 g/mol
Exact Mass248.02
IUPAC Name2-bromo-3-hexyl-2,3-dihydrothiophene
SMILESCCCCCCC1C=CSC1Br
InChIInChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-10H,2-6H2,1H3
InChIKeyIUMXPJPGUMGJSQ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-3-hexyl-2,3-dihydrothiophene 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 2-bromo-3-hexyl-2,3-dihydrothiophene?
The IUPAC name of 2-bromo-3-hexyl-2,3-dihydrothiophene (CID 147988051) is 2-bromo-3-hexyl-2,3-dihydrothiophene.
What is the SMILES notation for 2-bromo-3-hexyl-2,3-dihydrothiophene?
The canonical SMILES for 2-bromo-3-hexyl-2,3-dihydrothiophene is CCCCCCC1C=CSC1Br.
What is the InChIKey of 2-bromo-3-hexyl-2,3-dihydrothiophene?
The InChIKey is IUMXPJPGUMGJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-10H,2-6H2,1H3.
What are the key properties of 2-bromo-3-hexyl-2,3-dihydrothiophene?
2-bromo-3-hexyl-2,3-dihydrothiophene has a molecular weight of 249.22 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexyl-2,3-dihydrothiophene is sourced from PubChem (CID 147988051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).