3-bromo-4-dodecylthiophene

C16H27BrS — CID 71008368

IUPAC3-bromo-4-dodecylthiophene
SMILESCCCCCCCCCCCCc1cscc1Br
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-18-14-16(15)17/h13-14H,2-12H2,1H3
InChIKeyLLAIKKWDWLDJQN-UHFFFAOYSA-N
MW331.36 g/mol
LogP6.97
Rot. Bonds11

About 3-bromo-4-dodecylthiophene

3-bromo-4-dodecylthiophene (PubChem CID 71008368) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-bromo-4-dodecylthiophene.

Molecular Properties

Compound Name3-bromo-4-dodecylthiophene
PubChem CID71008368
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Name3-bromo-4-dodecylthiophene
SMILESCCCCCCCCCCCCc1cscc1Br
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-18-14-16(15)17/h13-14H,2-12H2,1H3
InChIKeyLLAIKKWDWLDJQN-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 56.97
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 3-bromo-4-dodecylthiophene?
The IUPAC name of 3-bromo-4-dodecylthiophene (CID 71008368) is 3-bromo-4-dodecylthiophene.
What is the SMILES notation for 3-bromo-4-dodecylthiophene?
The canonical SMILES for 3-bromo-4-dodecylthiophene is CCCCCCCCCCCCc1cscc1Br.
What is the InChIKey of 3-bromo-4-dodecylthiophene?
The InChIKey is LLAIKKWDWLDJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-18-14-16(15)17/h13-14H,2-12H2,1H3.
What are the key properties of 3-bromo-4-dodecylthiophene?
3-bromo-4-dodecylthiophene has a molecular weight of 331.36 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-dodecylthiophene is sourced from PubChem (CID 71008368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).