2-bromo-3-hexadecan-7-ylthiophene

C20H35BrS — CID 164890345

IUPAC2-bromo-3-hexadecan-7-ylthiophene
SMILESCCCCCCCCCC(CCCCCC)c1ccsc1Br
InChIInChI=1S/C20H35BrS/c1-3-5-7-9-10-11-13-15-18(14-12-8-6-4-2)19-16-17-22-20(19)21/h16-18H,3-15H2,1-2H3
InChIKeyGPHKUHOVVTZZHD-UHFFFAOYSA-N
MW387.47 g/mol
LogP8.71
Rot. Bonds14

About 2-bromo-3-hexadecan-7-ylthiophene

2-bromo-3-hexadecan-7-ylthiophene (PubChem CID 164890345) has the molecular formula C20H35BrS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-bromo-3-hexadecan-7-ylthiophene.

Molecular Properties

Compound Name2-bromo-3-hexadecan-7-ylthiophene
PubChem CID164890345
Molecular FormulaC20H35BrS
Molecular Weight387.47 g/mol
Exact Mass386.16
IUPAC Name2-bromo-3-hexadecan-7-ylthiophene
SMILESCCCCCCCCCC(CCCCCC)c1ccsc1Br
InChIInChI=1S/C20H35BrS/c1-3-5-7-9-10-11-13-15-18(14-12-8-6-4-2)19-16-17-22-20(19)21/h16-18H,3-15H2,1-2H3
InChIKeyGPHKUHOVVTZZHD-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 58.71
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexadecan-7-ylthiophene?
The IUPAC name of 2-bromo-3-hexadecan-7-ylthiophene (CID 164890345) is 2-bromo-3-hexadecan-7-ylthiophene.
What is the SMILES notation for 2-bromo-3-hexadecan-7-ylthiophene?
The canonical SMILES for 2-bromo-3-hexadecan-7-ylthiophene is CCCCCCCCCC(CCCCCC)c1ccsc1Br.
What is the InChIKey of 2-bromo-3-hexadecan-7-ylthiophene?
The InChIKey is GPHKUHOVVTZZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrS/c1-3-5-7-9-10-11-13-15-18(14-12-8-6-4-2)19-16-17-22-20(19)21/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-bromo-3-hexadecan-7-ylthiophene?
2-bromo-3-hexadecan-7-ylthiophene has a molecular weight of 387.47 g/mol, XLogP of 8.71, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexadecan-7-ylthiophene is sourced from PubChem (CID 164890345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).