1-(4,5-dibromothiophen-2-yl)decan-1-one

C14H20Br2OS — CID 80532833

IUPAC1-(4,5-dibromothiophen-2-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2OS/c1-2-3-4-5-6-7-8-9-12(17)13-10-11(15)14(16)18-13/h10H,2-9H2,1H3
InChIKeyHOSRVZCNHULZDZ-UHFFFAOYSA-N
MW396.19 g/mol
LogP6.60
Rot. Bonds9

About 1-(4,5-dibromothiophen-2-yl)decan-1-one

1-(4,5-dibromothiophen-2-yl)decan-1-one (PubChem CID 80532833) has the molecular formula C14H20Br2OS and a molecular weight of 396.19 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)decan-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)decan-1-one
PubChem CID80532833
Molecular FormulaC14H20Br2OS
Molecular Weight396.19 g/mol
Exact Mass393.96
IUPAC Name1-(4,5-dibromothiophen-2-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2OS/c1-2-3-4-5-6-7-8-9-12(17)13-10-11(15)14(16)18-13/h10H,2-9H2,1H3
InChIKeyHOSRVZCNHULZDZ-UHFFFAOYSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.19
LogP ≤ 56.60
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-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
CID 114974548
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878
4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844
1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
CID 65279641
1-(3-bromo-5-methylthiophen-2-yl)decan-1-one
CID 65449693
1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578
1-(5-bromothiophen-3-yl)heptan-1-one
CID 105086762
1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one
CID 80531756

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)decan-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)decan-1-one (CID 80532833) is 1-(4,5-dibromothiophen-2-yl)decan-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)decan-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)decan-1-one is CCCCCCCCCC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)decan-1-one?
The InChIKey is HOSRVZCNHULZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2OS/c1-2-3-4-5-6-7-8-9-12(17)13-10-11(15)14(16)18-13/h10H,2-9H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)decan-1-one?
1-(4,5-dibromothiophen-2-yl)decan-1-one has a molecular weight of 396.19 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)decan-1-one is sourced from PubChem (CID 80532833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).