1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone

C16H23BrO2S — CID 43798231

IUPAC1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
SMILESCC1CCC(C(C)C)C(OCC(=O)c2sccc2Br)C1
InChIInChI=1S/C16H23BrO2S/c1-10(2)12-5-4-11(3)8-15(12)19-9-14(18)16-13(17)6-7-20-16/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyBJTXAZHWFKOHIS-UHFFFAOYSA-N
MW359.33 g/mol
LogP5.17
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone

1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone (PubChem CID 43798231) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
PubChem CID43798231
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
SMILESCC1CCC(C(C)C)C(OCC(=O)c2sccc2Br)C1
InChIInChI=1S/C16H23BrO2S/c1-10(2)12-5-4-11(3)8-15(12)19-9-14(18)16-13(17)6-7-20-16/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyBJTXAZHWFKOHIS-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone (CID 43798231) is 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone is CC1CCC(C(C)C)C(OCC(=O)c2sccc2Br)C1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The InChIKey is BJTXAZHWFKOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-10(2)12-5-4-11(3)8-15(12)19-9-14(18)16-13(17)6-7-20-16/h6-7,10-12,15H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone has a molecular weight of 359.33 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone is sourced from PubChem (CID 43798231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).