1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one

C13H17BrO2S — CID 65279168

IUPAC1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCCO2)s1
InChIInChI=1S/C13H17BrO2S/c1-9-8-11(14)13(17-9)12(15)6-5-10-4-2-3-7-16-10/h8,10H,2-7H2,1H3
InChIKeyFUYJQXILDRVJOG-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.35
Rot. Bonds4

About 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one

1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one (PubChem CID 65279168) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
PubChem CID65279168
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCCO2)s1
InChIInChI=1S/C13H17BrO2S/c1-9-8-11(14)13(17-9)12(15)6-5-10-4-2-3-7-16-10/h8,10H,2-7H2,1H3
InChIKeyFUYJQXILDRVJOG-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
CID 65279322
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
N-(4-bromo-2,6-dimethylphenyl)-3-(oxan-2-yl)propanamide
CID 63939813
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(6-methyl-3-pyridinyl)-3-(oxan-2-yl)propan-1-one
CID 114971598
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976963

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one (CID 65279168) is 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one is Cc1cc(Br)c(C(=O)CCC2CCCCO2)s1.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is FUYJQXILDRVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-8-11(14)13(17-9)12(15)6-5-10-4-2-3-7-16-10/h8,10H,2-7H2,1H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one?
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 317.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 65279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).