1,1-dibromo-3-octylthiophene

C12H20Br2S — CID 141270735

IUPAC1,1-dibromo-3-octylthiophene
SMILESCCCCCCCCC1=CS(Br)(Br)C=C1
InChIInChI=1S/C12H20Br2S/c1-2-3-4-5-6-7-8-12-9-10-15(13,14)11-12/h9-11H,2-8H2,1H3
InChIKeyPRRARMYDJGXUMU-UHFFFAOYSA-N
MW356.17 g/mol
LogP6.57
Rot. Bonds7

About 1,1-dibromo-3-octylthiophene

1,1-dibromo-3-octylthiophene (PubChem CID 141270735) has the molecular formula C12H20Br2S and a molecular weight of 356.17 g/mol. Its IUPAC name is 1,1-dibromo-3-octylthiophene.

Molecular Properties

Compound Name1,1-dibromo-3-octylthiophene
PubChem CID141270735
Molecular FormulaC12H20Br2S
Molecular Weight356.17 g/mol
Exact Mass353.97
IUPAC Name1,1-dibromo-3-octylthiophene
SMILESCCCCCCCCC1=CS(Br)(Br)C=C1
InChIInChI=1S/C12H20Br2S/c1-2-3-4-5-6-7-8-12-9-10-15(13,14)11-12/h9-11H,2-8H2,1H3
InChIKeyPRRARMYDJGXUMU-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.17
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Dodecyl-1-ethenylidenethiophene
CID 123893367
Magnesium bromide 3-hexylthiophen-2-ide (1/1/1)
CID 71358086
4-Hexyl-2-thienyllithium
CID 85970345
1-Ethenylidene-3-hexylthiophene
CID 91359807
magnesium;3-decyl-2H-thiophen-2-ide;bromide
CID 134947511
magnesium;3,4-dibutyl-2H-thiophen-2-ide;bromide
CID 135077309
3-Dodecylthiophene 1-oxide
CID 23049602
chlorozinc(1+);3-octyl-2H-thiophen-2-ide
CID 58807315
(3-Octylthiophen-2-yl)magnesium bromide
CID 59482905
3-Hexylthiophene 1-oxide
CID 69024912
magnesium;3-dodecyl-2H-thiophen-2-ide;bromide
CID 87523427
magnesium;4-hexyl-2H-thiophen-2-ide;bromide;hydrochloride
CID 89350736

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3-octylthiophene?
The IUPAC name of 1,1-dibromo-3-octylthiophene (CID 141270735) is 1,1-dibromo-3-octylthiophene.
What is the SMILES notation for 1,1-dibromo-3-octylthiophene?
The canonical SMILES for 1,1-dibromo-3-octylthiophene is CCCCCCCCC1=CS(Br)(Br)C=C1.
What is the InChIKey of 1,1-dibromo-3-octylthiophene?
The InChIKey is PRRARMYDJGXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2S/c1-2-3-4-5-6-7-8-12-9-10-15(13,14)11-12/h9-11H,2-8H2,1H3.
What are the key properties of 1,1-dibromo-3-octylthiophene?
1,1-dibromo-3-octylthiophene has a molecular weight of 356.17 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3-octylthiophene is sourced from PubChem (CID 141270735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).