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

C12H15BrO2S — CID 65279852

IUPAC1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCO2)s1
InChIInChI=1S/C12H15BrO2S/c1-8-7-10(13)12(16-8)11(14)5-4-9-3-2-6-15-9/h7,9H,2-6H2,1H3
InChIKeyZKBXQLWZBUBJFM-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.96
Rot. Bonds4

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

1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 65279852) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID65279852
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCO2)s1
InChIInChI=1S/C12H15BrO2S/c1-8-7-10(13)12(16-8)11(14)5-4-9-3-2-6-15-9/h7,9H,2-6H2,1H3
InChIKeyZKBXQLWZBUBJFM-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclobutylethanone
CID 103162515
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976963
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
CID 65279322
5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158380
3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
CID 65154688
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one (CID 65279852) is 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one is Cc1cc(Br)c(C(=O)CCC2CCCO2)s1.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is ZKBXQLWZBUBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-8-7-10(13)12(16-8)11(14)5-4-9-3-2-6-15-9/h7,9H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one?
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 303.22 g/mol, XLogP of 3.96, 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-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 65279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).