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

C17H23BrS — CID 81096405

IUPAC3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C2C3CC4CC(C3)CC2C4)c(C)s1
InChIInChI=1S/C17H23BrS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16-17H,4-8H2,1-2H3
InChIKeyPQPZTZLFCPFEIZ-UHFFFAOYSA-N
MW339.34 g/mol
LogP5.87
Rot. Bonds2

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

3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene (PubChem CID 81096405) has the molecular formula C17H23BrS and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene
PubChem CID81096405
Molecular FormulaC17H23BrS
Molecular Weight339.34 g/mol
Exact Mass338.07
IUPAC Name3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C2C3CC4CC(C3)CC2C4)c(C)s1
InChIInChI=1S/C17H23BrS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16-17H,4-8H2,1-2H3
InChIKeyPQPZTZLFCPFEIZ-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
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-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
CID 63440372
5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
CID 102765040
3-(1-bromo-2-methylpropyl)-2,5-dimethylthiophene
CID 61097945
3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
CID 79762730
(2,5-dimethylthiophen-3-yl)-(3-tricyclo[3.2.1.02,4]octanyl)methanol
CID 114097109
3-(1-bromo-2-cyclopropylethyl)-2,5-dimethylthiophene
CID 63440922
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 79987478
5-[2-adamantyl(chloro)methyl]-2-bromo-3-methylthiophene
CID 81095878
2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
CID 81095528
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylethanamine
CID 43485358
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
CID 106828516

Frequently Asked Questions

What is the IUPAC name of 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene (CID 81096405) is 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene is Cc1cc(C(Br)C2C3CC4CC(C3)CC2C4)c(C)s1.
What is the InChIKey of 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
The InChIKey is PQPZTZLFCPFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16-17H,4-8H2,1-2H3.
What are the key properties of 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene?
3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene has a molecular weight of 339.34 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 81096405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).