5-bromo-6-hexylthieno[3,2-b]thiophene

C12H15BrS2 — CID 122397779

IUPAC5-bromo-6-hexylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(Br)sc2ccsc12
InChIInChI=1S/C12H15BrS2/c1-2-3-4-5-6-9-11-10(7-8-14-11)15-12(9)13/h7-8H,2-6H2,1H3
InChIKeyMLSKDKVGFJGFHI-UHFFFAOYSA-N
MW303.29 g/mol
LogP5.85
Rot. Bonds5

About 5-bromo-6-hexylthieno[3,2-b]thiophene

5-bromo-6-hexylthieno[3,2-b]thiophene (PubChem CID 122397779) has the molecular formula C12H15BrS2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-bromo-6-hexylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-bromo-6-hexylthieno[3,2-b]thiophene
PubChem CID122397779
Molecular FormulaC12H15BrS2
Molecular Weight303.29 g/mol
Exact Mass301.98
IUPAC Name5-bromo-6-hexylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(Br)sc2ccsc12
InChIInChI=1S/C12H15BrS2/c1-2-3-4-5-6-9-11-10(7-8-14-11)15-12(9)13/h7-8H,2-6H2,1H3
InChIKeyMLSKDKVGFJGFHI-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.29
LogP ≤ 55.85
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

2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
6-octylthieno[3,2-b]thiophene-5-carbaldehyde
CID 141420068
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
5-decyl-4-dec-1-ynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 70791686
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952
5,6-dibromothieno[3,2-b]thiophene
CID 66882666
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 132541760
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-hexylthieno[3,2-b]thiophene?
The IUPAC name of 5-bromo-6-hexylthieno[3,2-b]thiophene (CID 122397779) is 5-bromo-6-hexylthieno[3,2-b]thiophene.
What is the SMILES notation for 5-bromo-6-hexylthieno[3,2-b]thiophene?
The canonical SMILES for 5-bromo-6-hexylthieno[3,2-b]thiophene is CCCCCCc1c(Br)sc2ccsc12.
What is the InChIKey of 5-bromo-6-hexylthieno[3,2-b]thiophene?
The InChIKey is MLSKDKVGFJGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS2/c1-2-3-4-5-6-9-11-10(7-8-14-11)15-12(9)13/h7-8H,2-6H2,1H3.
What are the key properties of 5-bromo-6-hexylthieno[3,2-b]thiophene?
5-bromo-6-hexylthieno[3,2-b]thiophene has a molecular weight of 303.29 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-hexylthieno[3,2-b]thiophene is sourced from PubChem (CID 122397779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).