2-bromo-3-(3-ethylhexyl)thiophene

C12H19BrS — CID 153406190

IUPAC2-bromo-3-(3-ethylhexyl)thiophene
SMILESCCCC(CC)CCc1ccsc1Br
InChIInChI=1S/C12H19BrS/c1-3-5-10(4-2)6-7-11-8-9-14-12(11)13/h8-10H,3-7H2,1-2H3
InChIKeyZDGKSIZXLQISMQ-UHFFFAOYSA-N
MW275.25 g/mol
LogP5.27
Rot. Bonds6

About 2-bromo-3-(3-ethylhexyl)thiophene

2-bromo-3-(3-ethylhexyl)thiophene (PubChem CID 153406190) has the molecular formula C12H19BrS and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-bromo-3-(3-ethylhexyl)thiophene.

Molecular Properties

Compound Name2-bromo-3-(3-ethylhexyl)thiophene
PubChem CID153406190
Molecular FormulaC12H19BrS
Molecular Weight275.25 g/mol
Exact Mass274.04
IUPAC Name2-bromo-3-(3-ethylhexyl)thiophene
SMILESCCCC(CC)CCc1ccsc1Br
InChIInChI=1S/C12H19BrS/c1-3-5-10(4-2)6-7-11-8-9-14-12(11)13/h8-10H,3-7H2,1-2H3
InChIKeyZDGKSIZXLQISMQ-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-ethylhexyl)thiophene?
The IUPAC name of 2-bromo-3-(3-ethylhexyl)thiophene (CID 153406190) is 2-bromo-3-(3-ethylhexyl)thiophene.
What is the SMILES notation for 2-bromo-3-(3-ethylhexyl)thiophene?
The canonical SMILES for 2-bromo-3-(3-ethylhexyl)thiophene is CCCC(CC)CCc1ccsc1Br.
What is the InChIKey of 2-bromo-3-(3-ethylhexyl)thiophene?
The InChIKey is ZDGKSIZXLQISMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS/c1-3-5-10(4-2)6-7-11-8-9-14-12(11)13/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-bromo-3-(3-ethylhexyl)thiophene?
2-bromo-3-(3-ethylhexyl)thiophene has a molecular weight of 275.25 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-ethylhexyl)thiophene is sourced from PubChem (CID 153406190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).