3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene

C12H17BrCl2S — CID 102836274

IUPAC3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene
SMILESCCCCC(CC)C(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H17BrCl2S/c1-3-5-6-8(4-2)11(14)10-7-9(13)12(15)16-10/h7-8,11H,3-6H2,1-2H3
InChIKeyXMCJLWLMDKXWJT-UHFFFAOYSA-N
MW344.15 g/mol
LogP6.66
Rot. Bonds6

About 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene

3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene (PubChem CID 102836274) has the molecular formula C12H17BrCl2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene
PubChem CID102836274
Molecular FormulaC12H17BrCl2S
Molecular Weight344.15 g/mol
Exact Mass341.96
IUPAC Name3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene
SMILESCCCCC(CC)C(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H17BrCl2S/c1-3-5-6-8(4-2)11(14)10-7-9(13)12(15)16-10/h7-8,11H,3-6H2,1-2H3
InChIKeyXMCJLWLMDKXWJT-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.15
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene
CID 63432275
2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene
CID 81158270
2-bromo-5-(1-bromo-2-ethylhexyl)thiophene
CID 63443930
3-bromo-2-chloro-5-(1-chloro-2,2-difluoropropyl)thiophene
CID 130605196
1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
CID 103303768
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
(1S)-1-(4,5-dibromothiophen-2-yl)pentan-1-amine
CID 171235173
1-(5-chlorothiophen-2-yl)-2-ethylhexan-1-ol
CID 61087799
3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
CID 102836229
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene?
The IUPAC name of 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene (CID 102836274) is 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene.
What is the SMILES notation for 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene?
The canonical SMILES for 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene is CCCCC(CC)C(Cl)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene?
The InChIKey is XMCJLWLMDKXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrCl2S/c1-3-5-6-8(4-2)11(14)10-7-9(13)12(15)16-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene?
3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene has a molecular weight of 344.15 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene is sourced from PubChem (CID 102836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).