1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone

C14H13BrOS — CID 164973501

IUPAC1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(C)ccc(Br)c2C)s1
InChIInChI=1S/C14H13BrOS/c1-8-4-5-11(15)9(2)14(8)13-7-6-12(17-13)10(3)16/h4-7H,1-3H3
InChIKeyDLHXHFIZIRZUJA-UHFFFAOYSA-N
MW309.23 g/mol
LogP5.00
Rot. Bonds2

About 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone

1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone (PubChem CID 164973501) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone
PubChem CID164973501
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(C)ccc(Br)c2C)s1
InChIInChI=1S/C14H13BrOS/c1-8-4-5-11(15)9(2)14(8)13-7-6-12(17-13)10(3)16/h4-7H,1-3H3
InChIKeyDLHXHFIZIRZUJA-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone (CID 164973501) is 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2c(C)ccc(Br)c2C)s1.
What is the InChIKey of 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone?
The InChIKey is DLHXHFIZIRZUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c1-8-4-5-11(15)9(2)14(8)13-7-6-12(17-13)10(3)16/h4-7H,1-3H3.
What are the key properties of 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone?
1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone has a molecular weight of 309.23 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-2,6-dimethylphenyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 164973501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).