3-[2-(bromomethyl)but-1-enyl]thiophene

C9H11BrS — CID 79324461

IUPAC3-[2-(bromomethyl)but-1-enyl]thiophene
SMILESCCC(=Cc1ccsc1)CBr
InChIInChI=1S/C9H11BrS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-5,7H,2,6H2,1H3
InChIKeySXWVGPSKTZDZOW-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.94
Rot. Bonds3

About 3-[2-(bromomethyl)but-1-enyl]thiophene

3-[2-(bromomethyl)but-1-enyl]thiophene (PubChem CID 79324461) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 3-[2-(bromomethyl)but-1-enyl]thiophene.

Molecular Properties

Compound Name3-[2-(bromomethyl)but-1-enyl]thiophene
PubChem CID79324461
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name3-[2-(bromomethyl)but-1-enyl]thiophene
SMILESCCC(=Cc1ccsc1)CBr
InChIInChI=1S/C9H11BrS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-5,7H,2,6H2,1H3
InChIKeySXWVGPSKTZDZOW-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.94
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-[2-(bromomethyl)but-1-enyl]thiophene?
The IUPAC name of 3-[2-(bromomethyl)but-1-enyl]thiophene (CID 79324461) is 3-[2-(bromomethyl)but-1-enyl]thiophene.
What is the SMILES notation for 3-[2-(bromomethyl)but-1-enyl]thiophene?
The canonical SMILES for 3-[2-(bromomethyl)but-1-enyl]thiophene is CCC(=Cc1ccsc1)CBr.
What is the InChIKey of 3-[2-(bromomethyl)but-1-enyl]thiophene?
The InChIKey is SXWVGPSKTZDZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-[2-(bromomethyl)but-1-enyl]thiophene?
3-[2-(bromomethyl)but-1-enyl]thiophene has a molecular weight of 231.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)but-1-enyl]thiophene is sourced from PubChem (CID 79324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).