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

C17H22Br2S — CID 102836165

IUPAC5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C17H22Br2S/c1-10-14(18)5-16(20-10)15(19)9-17-6-11-2-12(7-17)4-13(3-11)8-17/h5,11-13,15H,2-4,6-9H2,1H3
InChIKeyUNNZWOGSAILMSR-UHFFFAOYSA-N
MW418.24 g/mol
LogP6.86
Rot. Bonds3

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

5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene (PubChem CID 102836165) has the molecular formula C17H22Br2S and a molecular weight of 418.24 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene.

Molecular Properties

Compound Name5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
PubChem CID102836165
Molecular FormulaC17H22Br2S
Molecular Weight418.24 g/mol
Exact Mass415.98
IUPAC Name5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C17H22Br2S/c1-10-14(18)5-16(20-10)15(19)9-17-6-11-2-12(7-17)4-13(3-11)8-17/h5,11-13,15H,2-4,6-9H2,1H3
InChIKeyUNNZWOGSAILMSR-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene?
The IUPAC name of 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene (CID 102836165) is 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene.
What is the SMILES notation for 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene?
The canonical SMILES for 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene is Cc1sc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1Br.
What is the InChIKey of 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene?
The InChIKey is UNNZWOGSAILMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2S/c1-10-14(18)5-16(20-10)15(19)9-17-6-11-2-12(7-17)4-13(3-11)8-17/h5,11-13,15H,2-4,6-9H2,1H3.
What are the key properties of 5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene?
5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-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]-3-bromo-2-methylthiophene is sourced from PubChem (CID 102836165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).