1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone

C18H23BrOS — CID 80535331

IUPAC1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone
SMILESCC12CC3CC(C)(C1)CC(CC(=O)c1sccc1Br)(C3)C2
InChIInChI=1S/C18H23BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12H,5-11H2,1-2H3
InChIKeyOMKFVQQMGAZBOA-UHFFFAOYSA-N
MW367.35 g/mol
LogP6.08
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone

1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone (PubChem CID 80535331) has the molecular formula C18H23BrOS and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone
PubChem CID80535331
Molecular FormulaC18H23BrOS
Molecular Weight367.35 g/mol
Exact Mass366.07
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone
SMILESCC12CC3CC(C)(C1)CC(CC(=O)c1sccc1Br)(C3)C2
InChIInChI=1S/C18H23BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12H,5-11H2,1-2H3
InChIKeyOMKFVQQMGAZBOA-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone (CID 80535331) is 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone is CC12CC3CC(C)(C1)CC(CC(=O)c1sccc1Br)(C3)C2.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone?
The InChIKey is OMKFVQQMGAZBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12H,5-11H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone?
1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone has a molecular weight of 367.35 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone is sourced from PubChem (CID 80535331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).