2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one

C9H11BrOS — CID 43144150

IUPAC2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)Br)c(C)s1
InChIInChI=1S/C9H11BrOS/c1-5-4-8(7(3)12-5)9(11)6(2)10/h4,6H,1-3H3
InChIKeyZOIPKDQYHIMYDL-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.33
Rot. Bonds2

About 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one

2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one (PubChem CID 43144150) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one
PubChem CID43144150
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)Br)c(C)s1
InChIInChI=1S/C9H11BrOS/c1-5-4-8(7(3)12-5)9(11)6(2)10/h4,6H,1-3H3
InChIKeyZOIPKDQYHIMYDL-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
CID 15761215
1-(2,5-dimethylthiophen-3-yl)-2-methylbutan-1-one
CID 43161414
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
N-(2-hydroxypropyl)-2,5-dimethylthiophene-3-carboxamide
CID 43393371
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43222252
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
CID 18967827
(3,5-dimethylphenyl)-(2,5-dimethylthiophen-3-yl)methanone
CID 43161427
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one (CID 43144150) is 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one is Cc1cc(C(=O)C(C)Br)c(C)s1.
What is the InChIKey of 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The InChIKey is ZOIPKDQYHIMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-5-4-8(7(3)12-5)9(11)6(2)10/h4,6H,1-3H3.
What are the key properties of 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one has a molecular weight of 247.16 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-dimethylthiophen-3-yl)propan-1-one is sourced from PubChem (CID 43144150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).