2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone

C13H15BrOS — CID 103451073

IUPAC2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H15BrOS/c1-9-2-4-10(5-3-9)12(15)8-11-6-7-13(14)16-11/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyYTUXXHMAYRYYIJ-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.37
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone

2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone (PubChem CID 103451073) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone
PubChem CID103451073
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H15BrOS/c1-9-2-4-10(5-3-9)12(15)8-11-6-7-13(14)16-11/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyYTUXXHMAYRYYIJ-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
(2E)-1-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 5285183
(5-Bromo-2-thienyl)phenylmethanone
CID 298604
(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 127036672
(5-Methylthiophen-2-yl)(phenyl)methanone
CID 13356052
1-(5-Bromo-4-methylthiophen-2-yl)ethan-1-one
CID 45480353
2-Bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-one
CID 616070
(E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 7185483
3-Acetyl-2-methyl-5-phenylthiophene
CID 2728765
5-Bromo-4-(2-ethylhexyl)-2-thiophenecarboxaldehyde
CID 122510135
1-[3-Bromo-5-(4-fluorophenyl)thiophen-2-yl]ethanone
CID 2808189
[4-(1-Bromoethyl)phenyl](thiophen-2-yl)methanone
CID 103685

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone (CID 103451073) is 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone is CC1CC=C(C(=O)Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone?
The InChIKey is YTUXXHMAYRYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-9-2-4-10(5-3-9)12(15)8-11-6-7-13(14)16-11/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone?
2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone has a molecular weight of 299.23 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(4-methylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 103451073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).