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'}

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Related Compounds

3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene
CID 81095474
1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
CID 107477280
1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
CID 63430019
1-[chloro-(2,4-difluorophenyl)methyl]adamantane
CID 63434052
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
CID 79724465
2-bicyclo[2.2.1]heptanyl-(2,5-dibromothiophen-3-yl)methanol
CID 63426688
1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
CID 63434953
1-adamantyl-(5-bromothiophen-2-yl)methanamine
CID 63502392
1-[chloro-(4-fluorophenyl)methyl]adamantane
CID 63428604
2,5-dibromo-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)thiophene
CID 63436219
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
(2,5-dibromothiophen-3-yl)-(3-methylcyclohexyl)methanol
CID 107969704

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).