5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene

C17H22Br2S — CID 79989117

IUPAC5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene
SMILESCc1cc(C(Br)CC23CC4CC(CC(C4)C2)C3)sc1Br
InChIInChI=1S/C17H22Br2S/c1-10-2-15(20-16(10)19)14(18)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-14H,3-9H2,1H3
InChIKeyYTBMQAAPJIJYBW-UHFFFAOYSA-N
MW418.24 g/mol
LogP6.86
Rot. Bonds3

About 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene

5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene (PubChem CID 79989117) has the molecular formula C17H22Br2S and a molecular weight of 418.24 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene.

Molecular Properties

Compound Name5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene
PubChem CID79989117
Molecular FormulaC17H22Br2S
Molecular Weight418.24 g/mol
Exact Mass415.98
IUPAC Name5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene
SMILESCc1cc(C(Br)CC23CC4CC(CC(C4)C2)C3)sc1Br
InChIInChI=1S/C17H22Br2S/c1-10-2-15(20-16(10)19)14(18)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-14H,3-9H2,1H3
InChIKeyYTBMQAAPJIJYBW-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.24
LogP ≤ 56.86
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

5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
CID 102836165
2-bromo-5-(1-bromo-4-methylpentyl)-3-methylthiophene
CID 79991383
2-bromo-5-(1-bromo-2-methylsulfonylethyl)-3-methylthiophene
CID 79991912
2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
CID 80530866
2-bromo-5-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 79996862
2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene
CID 79991805
5-[2-adamantyl(chloro)methyl]-2-bromo-3-methylthiophene
CID 81095878
2-[2-bromo-2-(5-bromo-4-methylthiophen-2-yl)ethyl]pyridine
CID 79996962
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
CID 79987420
2,3-dibromo-5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]thiophene
CID 80534570
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine
CID 130055202

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene?
The IUPAC name of 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene (CID 79989117) is 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene.
What is the SMILES notation for 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene?
The canonical SMILES for 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene is Cc1cc(C(Br)CC23CC4CC(CC(C4)C2)C3)sc1Br.
What is the InChIKey of 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene?
The InChIKey is YTBMQAAPJIJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2S/c1-10-2-15(20-16(10)19)14(18)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-14H,3-9H2,1H3.
What are the key properties of 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene?
5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene has a molecular weight of 418.24 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)-1-bromoethyl]-2-bromo-3-methylthiophene is sourced from PubChem (CID 79989117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).