2-bromo-1-thiophen-3-ylbutan-1-one

C8H9BrOS — CID 59598618

IUPAC2-bromo-1-thiophen-3-ylbutan-1-one
SMILESCCC(Br)C(=O)c1ccsc1
InChIInChI=1S/C8H9BrOS/c1-2-7(9)8(10)6-3-4-11-5-6/h3-5,7H,2H2,1H3
InChIKeyNWBAFTPOOOALMF-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.10
Rot. Bonds3

About 2-bromo-1-thiophen-3-ylbutan-1-one

2-bromo-1-thiophen-3-ylbutan-1-one (PubChem CID 59598618) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 2-bromo-1-thiophen-3-ylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-thiophen-3-ylbutan-1-one
PubChem CID59598618
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name2-bromo-1-thiophen-3-ylbutan-1-one
SMILESCCC(Br)C(=O)c1ccsc1
InChIInChI=1S/C8H9BrOS/c1-2-7(9)8(10)6-3-4-11-5-6/h3-5,7H,2H2,1H3
InChIKeyNWBAFTPOOOALMF-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.10
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

(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117
2-(thiophene-3-carbonyl)butanamide
CID 90985419
3-amino-2-methyl-1-thiophen-3-ylpropan-1-one
CID 116564427
2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
N-pent-1-yn-3-ylthiophene-3-carboxamide
CID 103579364
2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
CID 24864782
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
2-cyclopropyl-1-thiophen-3-ylpropan-1-one
CID 114975207
N-[1-(4-bromophenyl)propyl]thiophene-3-carboxamide
CID 43022770
N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide
CID 46993383
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-thiophen-3-ylbutan-1-one?
The IUPAC name of 2-bromo-1-thiophen-3-ylbutan-1-one (CID 59598618) is 2-bromo-1-thiophen-3-ylbutan-1-one.
What is the SMILES notation for 2-bromo-1-thiophen-3-ylbutan-1-one?
The canonical SMILES for 2-bromo-1-thiophen-3-ylbutan-1-one is CCC(Br)C(=O)c1ccsc1.
What is the InChIKey of 2-bromo-1-thiophen-3-ylbutan-1-one?
The InChIKey is NWBAFTPOOOALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-2-7(9)8(10)6-3-4-11-5-6/h3-5,7H,2H2,1H3.
What are the key properties of 2-bromo-1-thiophen-3-ylbutan-1-one?
2-bromo-1-thiophen-3-ylbutan-1-one has a molecular weight of 233.13 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-thiophen-3-ylbutan-1-one is sourced from PubChem (CID 59598618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).