1-(3-bromothiophen-2-yl)oct-7-en-1-one

C12H15BrOS — CID 107011112

IUPAC1-(3-bromothiophen-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1sccc1Br
InChIInChI=1S/C12H15BrOS/c1-2-3-4-5-6-7-11(14)12-10(13)8-9-15-12/h2,8-9H,1,3-7H2
InChIKeyMICXYHDHDYSAEI-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.83
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)oct-7-en-1-one

1-(3-bromothiophen-2-yl)oct-7-en-1-one (PubChem CID 107011112) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)oct-7-en-1-one
PubChem CID107011112
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(3-bromothiophen-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1sccc1Br
InChIInChI=1S/C12H15BrOS/c1-2-3-4-5-6-7-11(14)12-10(13)8-9-15-12/h2,8-9H,1,3-7H2
InChIKeyMICXYHDHDYSAEI-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromothiophen-2-yl)oct-7-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
CID 10950068
CID 10950068
1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one
CID 10754544
1-(5-iodothiophen-3-yl)oct-7-en-1-one
CID 107011173
tricosa-1,22-dien-12-one
CID 86210796
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(3-methylthiophen-2-yl)heptan-1-one
CID 114752163
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
CID 107010913

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)oct-7-en-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)oct-7-en-1-one (CID 107011112) is 1-(3-bromothiophen-2-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)oct-7-en-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)oct-7-en-1-one is C=CCCCCCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)oct-7-en-1-one?
The InChIKey is MICXYHDHDYSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-2-3-4-5-6-7-11(14)12-10(13)8-9-15-12/h2,8-9H,1,3-7H2.
What are the key properties of 1-(3-bromothiophen-2-yl)oct-7-en-1-one?
1-(3-bromothiophen-2-yl)oct-7-en-1-one has a molecular weight of 287.22 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)oct-7-en-1-one is sourced from PubChem (CID 107011112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).