3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene

C15H17Br2ClS — CID 63436665

IUPAC3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene
SMILESClC(c1cc(Br)sc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H17Br2ClS/c16-12-4-11(14(17)19-12)13(18)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2
InChIKeyDNXDHWYKBIPOOL-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.77
Rot. Bonds2

About 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene

3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene (PubChem CID 63436665) has the molecular formula C15H17Br2ClS and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene.

Molecular Properties

Compound Name3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene
PubChem CID63436665
Molecular FormulaC15H17Br2ClS
Molecular Weight424.63 g/mol
Exact Mass421.91
IUPAC Name3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene
SMILESClC(c1cc(Br)sc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H17Br2ClS/c16-12-4-11(14(17)19-12)13(18)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2
InChIKeyDNXDHWYKBIPOOL-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The IUPAC name of 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene (CID 63436665) is 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene.
What is the SMILES notation for 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The canonical SMILES for 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene is ClC(c1cc(Br)sc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The InChIKey is DNXDHWYKBIPOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2ClS/c16-12-4-11(14(17)19-12)13(18)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2.
What are the key properties of 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene?
3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene has a molecular weight of 424.63 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene is sourced from PubChem (CID 63436665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).