1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one

C16H24BrClOS — CID 80531500

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C16H24BrClOS/c1-2-3-4-5-6-7-8-9-10-11-14(19)15-12-13(18)16(17)20-15/h12H,2-11H2,1H3
InChIKeyVMLCLSNXFYZGPZ-UHFFFAOYSA-N
MW379.79 g/mol
LogP7.27
Rot. Bonds11

About 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one

1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one (PubChem CID 80531500) has the molecular formula C16H24BrClOS and a molecular weight of 379.79 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
PubChem CID80531500
Molecular FormulaC16H24BrClOS
Molecular Weight379.79 g/mol
Exact Mass378.04
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C16H24BrClOS/c1-2-3-4-5-6-7-8-9-10-11-14(19)15-12-13(18)16(17)20-15/h12H,2-11H2,1H3
InChIKeyVMLCLSNXFYZGPZ-UHFFFAOYSA-N
XLogP7.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.79
LogP ≤ 57.27
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-chlorothiophen-2-yl)butan-1-one
CID 80531756
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-2-yl)octan-1-one
CID 63492200
1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
CID 156570528
1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone
CID 80531814
1-(2,5-dichlorothiophen-3-yl)nonan-1-one
CID 65450253
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(3-bromo-5-methylthiophen-2-yl)decan-1-one
CID 65449693
1-(3,5-dichloro-2-pyridinyl)decan-1-one
CID 79786254
1-(3-bromo-5-methylthiophen-2-yl)octan-1-one
CID 65279641
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one (CID 80531500) is 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one?
The InChIKey is VMLCLSNXFYZGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClOS/c1-2-3-4-5-6-7-8-9-10-11-14(19)15-12-13(18)16(17)20-15/h12H,2-11H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one?
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one has a molecular weight of 379.79 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one is sourced from PubChem (CID 80531500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).