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

C20H29BrS2 — CID 150204188

IUPAC4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccsc1-c1scc(Br)c1CCCCCC
InChIInChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)20-17(18(21)15-23-20)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyFQDAEERWNJUHSJ-UHFFFAOYSA-N
MW413.49 g/mol
LogP8.48
Rot. Bonds11

About 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene

4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene (PubChem CID 150204188) has the molecular formula C20H29BrS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
PubChem CID150204188
Molecular FormulaC20H29BrS2
Molecular Weight413.49 g/mol
Exact Mass412.09
IUPAC Name4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccsc1-c1scc(Br)c1CCCCCC
InChIInChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)20-17(18(21)15-23-20)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyFQDAEERWNJUHSJ-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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Related Compounds

3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-hexadecyl-2-phenylthiophene
CID 101022658
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
2,3-didodecylthiophene
CID 66897470
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene?
The IUPAC name of 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene (CID 150204188) is 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene.
What is the SMILES notation for 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene?
The canonical SMILES for 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene is CCCCCCc1ccsc1-c1scc(Br)c1CCCCCC.
What is the InChIKey of 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene?
The InChIKey is FQDAEERWNJUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrS2/c1-3-5-7-9-11-16-13-14-22-19(16)20-17(18(21)15-23-20)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene?
4-bromo-3-hexyl-2-(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 4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 150204188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).