2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene

C20H29BrS2 — CID 15268467

IUPAC2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2sccc2CCCCCC)sc1Br
InChIInChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)18-15-17(20(21)23-18)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyYKACHONIXJZHBI-UHFFFAOYSA-N
MW413.49 g/mol
LogP8.48
Rot. Bonds11

About 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene

2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene (PubChem CID 15268467) has the molecular formula C20H29BrS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene
PubChem CID15268467
Molecular FormulaC20H29BrS2
Molecular Weight413.49 g/mol
Exact Mass412.09
IUPAC Name2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2sccc2CCCCCC)sc1Br
InChIInChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)18-15-17(20(21)23-18)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyYKACHONIXJZHBI-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene?
The IUPAC name of 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene (CID 15268467) is 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene?
The canonical SMILES for 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene is CCCCCCc1cc(-c2sccc2CCCCCC)sc1Br.
What is the InChIKey of 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene?
The InChIKey is YKACHONIXJZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)18-15-17(20(21)23-18)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene?
2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene has a molecular weight of 413.49 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexyl-5-(3-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 15268467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).