3-(3-bromoprop-1-enyl)-4-methylthiophene

C8H9BrS — CID 169474929

IUPAC3-(3-bromoprop-1-enyl)-4-methylthiophene
SMILESCc1cscc1C=CCBr
InChIInChI=1S/C8H9BrS/c1-7-5-10-6-8(7)3-2-4-9/h2-3,5-6H,4H2,1H3
InChIKeyLIJJZFALPVDXLG-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.46
Rot. Bonds2

About 3-(3-bromoprop-1-enyl)-4-methylthiophene

3-(3-bromoprop-1-enyl)-4-methylthiophene (PubChem CID 169474929) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 3-(3-bromoprop-1-enyl)-4-methylthiophene.

Molecular Properties

Compound Name3-(3-bromoprop-1-enyl)-4-methylthiophene
PubChem CID169474929
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name3-(3-bromoprop-1-enyl)-4-methylthiophene
SMILESCc1cscc1C=CCBr
InChIInChI=1S/C8H9BrS/c1-7-5-10-6-8(7)3-2-4-9/h2-3,5-6H,4H2,1H3
InChIKeyLIJJZFALPVDXLG-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-enyl)-4-methylthiophene?
The IUPAC name of 3-(3-bromoprop-1-enyl)-4-methylthiophene (CID 169474929) is 3-(3-bromoprop-1-enyl)-4-methylthiophene.
What is the SMILES notation for 3-(3-bromoprop-1-enyl)-4-methylthiophene?
The canonical SMILES for 3-(3-bromoprop-1-enyl)-4-methylthiophene is Cc1cscc1C=CCBr.
What is the InChIKey of 3-(3-bromoprop-1-enyl)-4-methylthiophene?
The InChIKey is LIJJZFALPVDXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-7-5-10-6-8(7)3-2-4-9/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-(3-bromoprop-1-enyl)-4-methylthiophene?
3-(3-bromoprop-1-enyl)-4-methylthiophene has a molecular weight of 217.13 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-enyl)-4-methylthiophene is sourced from PubChem (CID 169474929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).