2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone

C17H21BrOS — CID 79988666

IUPAC2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone
SMILESCc1cc(Br)c(C(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H21BrOS/c1-10-2-14(18)16(20-10)15(19)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3
InChIKeyRPIGJQOVBYSEHF-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.61
Rot. Bonds3

About 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone

2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone (PubChem CID 79988666) has the molecular formula C17H21BrOS and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone
PubChem CID79988666
Molecular FormulaC17H21BrOS
Molecular Weight353.33 g/mol
Exact Mass352.05
IUPAC Name2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone
SMILESCc1cc(Br)c(C(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H21BrOS/c1-10-2-14(18)16(20-10)15(19)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3
InChIKeyRPIGJQOVBYSEHF-UHFFFAOYSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methylthiophen-2-yl)-2-cyclobutylethanone
CID 103162515
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
CID 65279322
1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one
CID 65279859
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
2-(1-adamantyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 79987615
2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone
CID 115736615
1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone
CID 80535331
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
2-(1-adamantyl)-1-(2-amino-6-methylphenyl)ethanone
CID 14202258
2-(1-adamantyl)-1-(4-iodophenyl)ethanone
CID 79988152
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-(1-adamantyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114963576

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone (CID 79988666) is 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone is Cc1cc(Br)c(C(=O)CC23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone?
The InChIKey is RPIGJQOVBYSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrOS/c1-10-2-14(18)16(20-10)15(19)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13H,3-9H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone?
2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone has a molecular weight of 353.33 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 79988666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).