3-(8-bromooctyl)thiophene

C12H19BrS — CID 11022119

IUPAC3-(8-bromooctyl)thiophene
SMILESBrCCCCCCCCc1ccsc1
InChIInChI=1S/C12H19BrS/c13-9-6-4-2-1-3-5-7-12-8-10-14-11-12/h8,10-11H,1-7,9H2
InChIKeyHNYHTJIDBAKGPM-UHFFFAOYSA-N
MW275.25 g/mol
LogP5.03
Rot. Bonds8

About 3-(8-bromooctyl)thiophene

3-(8-bromooctyl)thiophene (PubChem CID 11022119) has the molecular formula C12H19BrS and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-(8-bromooctyl)thiophene.

Molecular Properties

Compound Name3-(8-bromooctyl)thiophene
PubChem CID11022119
Molecular FormulaC12H19BrS
Molecular Weight275.25 g/mol
Exact Mass274.04
IUPAC Name3-(8-bromooctyl)thiophene
SMILESBrCCCCCCCCc1ccsc1
InChIInChI=1S/C12H19BrS/c13-9-6-4-2-1-3-5-7-12-8-10-14-11-12/h8,10-11H,1-7,9H2
InChIKeyHNYHTJIDBAKGPM-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.25
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromooctyl)thiophene?
The IUPAC name of 3-(8-bromooctyl)thiophene (CID 11022119) is 3-(8-bromooctyl)thiophene.
What is the SMILES notation for 3-(8-bromooctyl)thiophene?
The canonical SMILES for 3-(8-bromooctyl)thiophene is BrCCCCCCCCc1ccsc1.
What is the InChIKey of 3-(8-bromooctyl)thiophene?
The InChIKey is HNYHTJIDBAKGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS/c13-9-6-4-2-1-3-5-7-12-8-10-14-11-12/h8,10-11H,1-7,9H2.
What are the key properties of 3-(8-bromooctyl)thiophene?
3-(8-bromooctyl)thiophene has a molecular weight of 275.25 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromooctyl)thiophene is sourced from PubChem (CID 11022119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).