3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene

C12H19BrS — CID 63440369

IUPAC3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
SMILESCCCC(C)C(Br)c1cc(C)sc1C
InChIInChI=1S/C12H19BrS/c1-5-6-8(2)12(13)11-7-9(3)14-10(11)4/h7-8,12H,5-6H2,1-4H3
InChIKeyWAJDASHEBVTWCO-UHFFFAOYSA-N
MW275.25 g/mol
LogP5.24
Rot. Bonds4

About 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene

3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene (PubChem CID 63440369) has the molecular formula C12H19BrS and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
PubChem CID63440369
Molecular FormulaC12H19BrS
Molecular Weight275.25 g/mol
Exact Mass274.04
IUPAC Name3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
SMILESCCCC(C)C(Br)c1cc(C)sc1C
InChIInChI=1S/C12H19BrS/c1-5-6-8(2)12(13)11-7-9(3)14-10(11)4/h7-8,12H,5-6H2,1-4H3
InChIKeyWAJDASHEBVTWCO-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene?
The IUPAC name of 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene (CID 63440369) is 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene.
What is the SMILES notation for 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene?
The canonical SMILES for 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene is CCCC(C)C(Br)c1cc(C)sc1C.
What is the InChIKey of 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene?
The InChIKey is WAJDASHEBVTWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS/c1-5-6-8(2)12(13)11-7-9(3)14-10(11)4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene?
3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene has a molecular weight of 275.25 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene is sourced from PubChem (CID 63440369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).