3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene

C12H17BrCl2S — CID 63834018

IUPAC3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene
SMILESCC(CC(Br)c1cc(Cl)sc1Cl)C(C)(C)C
InChIInChI=1S/C12H17BrCl2S/c1-7(12(2,3)4)5-9(13)8-6-10(14)16-11(8)15/h6-7,9H,5H2,1-4H3
InChIKeyXOZAVWJHQBILNA-UHFFFAOYSA-N
MW344.15 g/mol
LogP6.56
Rot. Bonds3

About 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene

3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene (PubChem CID 63834018) has the molecular formula C12H17BrCl2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene
PubChem CID63834018
Molecular FormulaC12H17BrCl2S
Molecular Weight344.15 g/mol
Exact Mass341.96
IUPAC Name3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene
SMILESCC(CC(Br)c1cc(Cl)sc1Cl)C(C)(C)C
InChIInChI=1S/C12H17BrCl2S/c1-7(12(2,3)4)5-9(13)8-6-10(14)16-11(8)15/h6-7,9H,5H2,1-4H3
InChIKeyXOZAVWJHQBILNA-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.15
LogP ≤ 56.56
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

2,5-Dichloro-3-hexylthiophene
CID 26967470
5-Chloro-2-fluoro-3-(2-methylhexan-2-yl)thiophene
CID 146379666
3-(1-Bromo-4,4,4-trifluorobutyl)-2,5-dichlorothiophene
CID 65713001
3-(1-Bromo-3,3-difluorobutyl)-2,5-dichlorothiophene
CID 126985940
5-[Bromo-(2-fluoro-1-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 131223584
2-Bromo-5-chloro-3-dodecylthiophene
CID 57755066
3-(1-Bromoethyl)-2,5-dichlorothiophene
CID 61097973
2,5-Dichloro-3-octylthiophene
CID 66619378
5-Bromo-2-chloro-3-hexylthiophene
CID 68414726
2-Bromo-5-chloro-3-hexylthiophene
CID 68414730
2,5-Dichloro-3-heptylthiophene
CID 130384457
2,5-Dichloro-3-pentan-2-ylthiophene
CID 134403259

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene?
The IUPAC name of 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene (CID 63834018) is 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene.
What is the SMILES notation for 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene?
The canonical SMILES for 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene is CC(CC(Br)c1cc(Cl)sc1Cl)C(C)(C)C.
What is the InChIKey of 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene?
The InChIKey is XOZAVWJHQBILNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrCl2S/c1-7(12(2,3)4)5-9(13)8-6-10(14)16-11(8)15/h6-7,9H,5H2,1-4H3.
What are the key properties of 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene?
3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene has a molecular weight of 344.15 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene is sourced from PubChem (CID 63834018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).