2-bromo-3-octylthiophene

C12H19BrS — CID 10754854

IUPAC2-bromo-3-octylthiophene
SMILESCCCCCCCCc1ccsc1Br
InChIInChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
InChIKeyISONQKSIWXLJOQ-UHFFFAOYSA-N
MW275.25 g/mol
LogP5.41
Rot. Bonds7

About 2-bromo-3-octylthiophene

2-bromo-3-octylthiophene (PubChem CID 10754854) has the molecular formula C12H19BrS and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-bromo-3-octylthiophene.

Molecular Properties

Compound Name2-bromo-3-octylthiophene
PubChem CID10754854
Molecular FormulaC12H19BrS
Molecular Weight275.25 g/mol
Exact Mass274.04
IUPAC Name2-bromo-3-octylthiophene
SMILESCCCCCCCCc1ccsc1Br
InChIInChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
InChIKeyISONQKSIWXLJOQ-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.25
LogP ≤ 55.41
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-octylthiophene?
The IUPAC name of 2-bromo-3-octylthiophene (CID 10754854) is 2-bromo-3-octylthiophene.
What is the SMILES notation for 2-bromo-3-octylthiophene?
The canonical SMILES for 2-bromo-3-octylthiophene is CCCCCCCCc1ccsc1Br.
What is the InChIKey of 2-bromo-3-octylthiophene?
The InChIKey is ISONQKSIWXLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3.
What are the key properties of 2-bromo-3-octylthiophene?
2-bromo-3-octylthiophene has a molecular weight of 275.25 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-octylthiophene is sourced from PubChem (CID 10754854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).