1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one

C8H8BrClOS — CID 15818846

IUPAC1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
SMILESO=C(CCCCl)c1cc(Br)cs1
InChIInChI=1S/C8H8BrClOS/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5H,1-3H2
InChIKeyDZYBLBCYCBIMNG-UHFFFAOYSA-N
MW267.57 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one

1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one (PubChem CID 15818846) has the molecular formula C8H8BrClOS and a molecular weight of 267.57 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
PubChem CID15818846
Molecular FormulaC8H8BrClOS
Molecular Weight267.57 g/mol
Exact Mass265.92
IUPAC Name1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
SMILESO=C(CCCCl)c1cc(Br)cs1
InChIInChI=1S/C8H8BrClOS/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5H,1-3H2
InChIKeyDZYBLBCYCBIMNG-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.57
LogP ≤ 53.71
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-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82480445
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CID 82291002
1-(4-bromothiophen-2-yl)-3-piperazin-1-ylpropan-1-one
CID 82308500
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
1-(4-bromothiophen-2-yl)-2-(thiadiazol-4-yl)ethanone
CID 130550296
2-[[2-(4-bromothiophen-2-yl)-2-oxoethyl]amino]propanoic acid
CID 82489807
1-(4-hydroxythiophen-2-yl)decan-1-one
CID 59180368
tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836436
1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
CID 70630073
methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
CID 54497177
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one (CID 15818846) is 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one is O=C(CCCCl)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one?
The InChIKey is DZYBLBCYCBIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClOS/c9-6-4-8(12-5-6)7(11)2-1-3-10/h4-5H,1-3H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one?
1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one has a molecular weight of 267.57 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one is sourced from PubChem (CID 15818846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).