1-(5-bromothiophen-2-yl)-2-chloropropan-1-one

C7H6BrClOS — CID 61103388

IUPAC1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(Br)s1
InChIInChI=1S/C7H6BrClOS/c1-4(9)7(10)5-2-3-6(8)11-5/h2-4H,1H3
InChIKeySMCVZLQQDVOIHH-UHFFFAOYSA-N
MW253.55 g/mol
LogP3.32
Rot. Bonds2

About 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one

1-(5-bromothiophen-2-yl)-2-chloropropan-1-one (PubChem CID 61103388) has the molecular formula C7H6BrClOS and a molecular weight of 253.55 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
PubChem CID61103388
Molecular FormulaC7H6BrClOS
Molecular Weight253.55 g/mol
Exact Mass251.90
IUPAC Name1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(Br)s1
InChIInChI=1S/C7H6BrClOS/c1-4(9)7(10)5-2-3-6(8)11-5/h2-4H,1H3
InChIKeySMCVZLQQDVOIHH-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 53.32
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

2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
CID 82490118
1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
CID 140598923
1-(5-bromothiophen-2-yl)-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923505
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
1-(5-bromothiophen-2-yl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826737
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
2-amino-1-(5-bromothiophen-2-yl)-3-(dimethylamino)propan-1-one
CID 83694135
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)anilino]propan-1-one
CID 140598902
5-bromo-N-(1-chloro-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 114305407
N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide
CID 123702508
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one (CID 61103388) is 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one?
The InChIKey is SMCVZLQQDVOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClOS/c1-4(9)7(10)5-2-3-6(8)11-5/h2-4H,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one?
1-(5-bromothiophen-2-yl)-2-chloropropan-1-one has a molecular weight of 253.55 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-chloropropan-1-one is sourced from PubChem (CID 61103388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).