2-bromo-3-hexylthiophene

C10H15BrS — CID 10960141

IUPAC2-bromo-3-hexylthiophene
SMILESCCCCCCc1ccsc1Br
InChIInChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3
InChIKeyXQJNXCHDODCAJF-UHFFFAOYSA-N
MW247.20 g/mol
LogP4.63
Rot. Bonds5

About 2-bromo-3-hexylthiophene

2-bromo-3-hexylthiophene (PubChem CID 10960141) has the molecular formula C10H15BrS and a molecular weight of 247.20 g/mol. Its IUPAC name is 2-bromo-3-hexylthiophene.

Molecular Properties

Compound Name2-bromo-3-hexylthiophene
PubChem CID10960141
Molecular FormulaC10H15BrS
Molecular Weight247.20 g/mol
Exact Mass246.01
IUPAC Name2-bromo-3-hexylthiophene
SMILESCCCCCCc1ccsc1Br
InChIInChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3
InChIKeyXQJNXCHDODCAJF-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexylthiophene?
The IUPAC name of 2-bromo-3-hexylthiophene (CID 10960141) is 2-bromo-3-hexylthiophene.
What is the SMILES notation for 2-bromo-3-hexylthiophene?
The canonical SMILES for 2-bromo-3-hexylthiophene is CCCCCCc1ccsc1Br.
What is the InChIKey of 2-bromo-3-hexylthiophene?
The InChIKey is XQJNXCHDODCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3.
What are the key properties of 2-bromo-3-hexylthiophene?
2-bromo-3-hexylthiophene has a molecular weight of 247.20 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexylthiophene is sourced from PubChem (CID 10960141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).