3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene

C17H23BrS — CID 63440372

IUPAC3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C23CC4CC(CC(C4)C2)C3)c(C)s1
InChIInChI=1S/C17H23BrS/c1-10-3-15(11(2)19-10)16(18)17-7-12-4-13(8-17)6-14(5-12)9-17/h3,12-14,16H,4-9H2,1-2H3
InChIKeyRMISWPPXXZCFTR-UHFFFAOYSA-N
MW339.34 g/mol
LogP6.02
Rot. Bonds2

About 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene

3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene (PubChem CID 63440372) has the molecular formula C17H23BrS and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
PubChem CID63440372
Molecular FormulaC17H23BrS
Molecular Weight339.34 g/mol
Exact Mass338.07
IUPAC Name3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C23CC4CC(CC(C4)C2)C3)c(C)s1
InChIInChI=1S/C17H23BrS/c1-10-3-15(11(2)19-10)16(18)17-7-12-4-13(8-17)6-14(5-12)9-17/h3,12-14,16H,4-9H2,1-2H3
InChIKeyRMISWPPXXZCFTR-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 56.02
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-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene (CID 63440372) is 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene is Cc1cc(C(Br)C23CC4CC(CC(C4)C2)C3)c(C)s1.
What is the InChIKey of 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The InChIKey is RMISWPPXXZCFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrS/c1-10-3-15(11(2)19-10)16(18)17-7-12-4-13(8-17)6-14(5-12)9-17/h3,12-14,16H,4-9H2,1-2H3.
What are the key properties of 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene has a molecular weight of 339.34 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63440372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).