1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one

C14H15BrOS — CID 134263925

IUPAC1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C14H15BrOS/c1-2-3-4-8-11(16)14-13(15)10-7-5-6-9-12(10)17-14/h5-7,9H,2-4,8H2,1H3
InChIKeyROQTZCAEVXHPCC-UHFFFAOYSA-N
MW311.24 g/mol
LogP5.43
Rot. Bonds5

About 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one

1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one (PubChem CID 134263925) has the molecular formula C14H15BrOS and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
PubChem CID134263925
Molecular FormulaC14H15BrOS
Molecular Weight311.24 g/mol
Exact Mass310.00
IUPAC Name1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C14H15BrOS/c1-2-3-4-8-11(16)14-13(15)10-7-5-6-9-12(10)17-14/h5-7,9H,2-4,8H2,1H3
InChIKeyROQTZCAEVXHPCC-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.24
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 58057303
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CID 82364876
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
N-[(2-bromo-1-benzothiophen-3-yl)methylideneamino]octanamide
CID 617059
1-(3-bromo-5-methylthiophen-2-yl)decan-1-one
CID 65449693
1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
CID 65279641
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1-bromo-9H-carbazol-2-yl)dodecan-1-one
CID 68792419
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-phenylheptadecan-1-one
CID 577626
1-phenylnonane-1,4-dione
CID 570990

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one?
The IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one (CID 134263925) is 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one.
What is the SMILES notation for 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one?
The canonical SMILES for 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one is CCCCCC(=O)c1sc2ccccc2c1Br.
What is the InChIKey of 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one?
The InChIKey is ROQTZCAEVXHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrOS/c1-2-3-4-8-11(16)14-13(15)10-7-5-6-9-12(10)17-14/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one?
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one has a molecular weight of 311.24 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one is sourced from PubChem (CID 134263925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).