1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone

C13H17BrOS — CID 65279322

IUPAC1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
SMILESCc1cc(Br)c(C(=O)CC2CCCCC2)s1
InChIInChI=1S/C13H17BrOS/c1-9-7-11(14)13(16-9)12(15)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyOGJJZTAQEMTESU-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.97
Rot. Bonds3

About 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone

1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone (PubChem CID 65279322) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
PubChem CID65279322
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
SMILESCc1cc(Br)c(C(=O)CC2CCCCC2)s1
InChIInChI=1S/C13H17BrOS/c1-9-7-11(14)13(16-9)12(15)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyOGJJZTAQEMTESU-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.97
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)-3-cyclopentylpropan-1-one
CID 65279859
1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
CID 102826473
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
2-cyclohexyl-1-(5-methylthiophen-2-yl)ethanone
CID 43160755
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43344907
2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone
CID 79988666
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
5-(2-cyclohexylacetyl)-2-methylthiophene-3-carbaldehyde
CID 82382673

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone (CID 65279322) is 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone is Cc1cc(Br)c(C(=O)CC2CCCCC2)s1.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone?
The InChIKey is OGJJZTAQEMTESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9-7-11(14)13(16-9)12(15)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone?
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone has a molecular weight of 301.25 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone is sourced from PubChem (CID 65279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).