2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone

C15H21BrOS — CID 65424657

IUPAC2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone
SMILESCC(C)C1CCC(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C15H21BrOS/c1-10(2)11-3-5-12(6-4-11)15(17)8-14-7-13(16)9-18-14/h7,9-12H,3-6,8H2,1-2H3
InChIKeyIOMRHGMXQKGBNS-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.08
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone

2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone (PubChem CID 65424657) has the molecular formula C15H21BrOS and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone
PubChem CID65424657
Molecular FormulaC15H21BrOS
Molecular Weight329.30 g/mol
Exact Mass328.05
IUPAC Name2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone
SMILESCC(C)C1CCC(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C15H21BrOS/c1-10(2)11-3-5-12(6-4-11)15(17)8-14-7-13(16)9-18-14/h7,9-12H,3-6,8H2,1-2H3
InChIKeyIOMRHGMXQKGBNS-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone (CID 65424657) is 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone is CC(C)C1CCC(C(=O)Cc2cc(Br)cs2)CC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone?
The InChIKey is IOMRHGMXQKGBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrOS/c1-10(2)11-3-5-12(6-4-11)15(17)8-14-7-13(16)9-18-14/h7,9-12H,3-6,8H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone?
2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone has a molecular weight of 329.30 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethanone is sourced from PubChem (CID 65424657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).