1-(3-bromo-5-methylthiophen-2-yl)octan-1-one

C13H19BrOS — CID 65279641

IUPAC1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1sc(C)cc1Br
InChIInChI=1S/C13H19BrOS/c1-3-4-5-6-7-8-12(15)13-11(14)9-10(2)16-13/h9H,3-8H2,1-2H3
InChIKeyTWOBLXJRQIMYHG-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.36
Rot. Bonds7

About 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one

1-(3-bromo-5-methylthiophen-2-yl)octan-1-one (PubChem CID 65279641) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
PubChem CID65279641
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1sc(C)cc1Br
InChIInChI=1S/C13H19BrOS/c1-3-4-5-6-7-8-12(15)13-11(14)9-10(2)16-13/h9H,3-8H2,1-2H3
InChIKeyTWOBLXJRQIMYHG-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.36
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-5-methylthiophen-2-yl)decan-1-one
CID 65449693
1-(3,5-dimethylthiophen-2-yl)nonan-1-one
CID 81157451
2-bromo-1-(3-bromo-5-methylthiophen-2-yl)ethanone
CID 65279850
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(5-bromothiophen-3-yl)heptan-1-one
CID 105086762
1-(3-bromo-5-methylthiophen-2-yl)-2-propylpentan-1-one
CID 82984781
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one (CID 65279641) is 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one is CCCCCCCC(=O)c1sc(C)cc1Br.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one?
The InChIKey is TWOBLXJRQIMYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-3-4-5-6-7-8-12(15)13-11(14)9-10(2)16-13/h9H,3-8H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one?
1-(3-bromo-5-methylthiophen-2-yl)octan-1-one has a molecular weight of 303.26 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylthiophen-2-yl)octan-1-one is sourced from PubChem (CID 65279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).