2-bromo-5-(4-octylphenyl)thiophene

C18H23BrS — CID 59439546

IUPAC2-bromo-5-(4-octylphenyl)thiophene
SMILESCCCCCCCCc1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C18H23BrS/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(19)20-17/h9-14H,2-8H2,1H3
InChIKeyXEOHGJZNDYWVEY-UHFFFAOYSA-N
MW351.35 g/mol
LogP7.08
Rot. Bonds8

About 2-bromo-5-(4-octylphenyl)thiophene

2-bromo-5-(4-octylphenyl)thiophene (PubChem CID 59439546) has the molecular formula C18H23BrS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-bromo-5-(4-octylphenyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(4-octylphenyl)thiophene
PubChem CID59439546
Molecular FormulaC18H23BrS
Molecular Weight351.35 g/mol
Exact Mass350.07
IUPAC Name2-bromo-5-(4-octylphenyl)thiophene
SMILESCCCCCCCCc1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C18H23BrS/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(19)20-17/h9-14H,2-8H2,1H3
InChIKeyXEOHGJZNDYWVEY-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 57.08
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

2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
1-methyl-4-octylbenzene
CID 11052746
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-octylphenyl)thiophene?
The IUPAC name of 2-bromo-5-(4-octylphenyl)thiophene (CID 59439546) is 2-bromo-5-(4-octylphenyl)thiophene.
What is the SMILES notation for 2-bromo-5-(4-octylphenyl)thiophene?
The canonical SMILES for 2-bromo-5-(4-octylphenyl)thiophene is CCCCCCCCc1ccc(-c2ccc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-(4-octylphenyl)thiophene?
The InChIKey is XEOHGJZNDYWVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrS/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(19)20-17/h9-14H,2-8H2,1H3.
What are the key properties of 2-bromo-5-(4-octylphenyl)thiophene?
2-bromo-5-(4-octylphenyl)thiophene has a molecular weight of 351.35 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-octylphenyl)thiophene is sourced from PubChem (CID 59439546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).