4-bromo-2-hexadecylthiophene

C20H35BrS — CID 68821844

IUPAC4-bromo-2-hexadecylthiophene
SMILESCCCCCCCCCCCCCCCCc1cc(Br)cs1
InChIInChI=1S/C20H35BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19(21)18-22-20/h17-18H,2-16H2,1H3
InChIKeyGOOIAJMHBKKTOE-UHFFFAOYSA-N
MW387.47 g/mol
LogP8.53
Rot. Bonds15

About 4-bromo-2-hexadecylthiophene

4-bromo-2-hexadecylthiophene (PubChem CID 68821844) has the molecular formula C20H35BrS and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-bromo-2-hexadecylthiophene.

Molecular Properties

Compound Name4-bromo-2-hexadecylthiophene
PubChem CID68821844
Molecular FormulaC20H35BrS
Molecular Weight387.47 g/mol
Exact Mass386.16
IUPAC Name4-bromo-2-hexadecylthiophene
SMILESCCCCCCCCCCCCCCCCc1cc(Br)cs1
InChIInChI=1S/C20H35BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19(21)18-22-20/h17-18H,2-16H2,1H3
InChIKeyGOOIAJMHBKKTOE-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-hexadecylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hexadecylthiophene?
The IUPAC name of 4-bromo-2-hexadecylthiophene (CID 68821844) is 4-bromo-2-hexadecylthiophene.
What is the SMILES notation for 4-bromo-2-hexadecylthiophene?
The canonical SMILES for 4-bromo-2-hexadecylthiophene is CCCCCCCCCCCCCCCCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-hexadecylthiophene?
The InChIKey is GOOIAJMHBKKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19(21)18-22-20/h17-18H,2-16H2,1H3.
What are the key properties of 4-bromo-2-hexadecylthiophene?
4-bromo-2-hexadecylthiophene has a molecular weight of 387.47 g/mol, XLogP of 8.53, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hexadecylthiophene is sourced from PubChem (CID 68821844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).