1-(2,5-dichlorothiophen-3-yl)nonan-1-one

C13H18Cl2OS — CID 65450253

IUPAC1-(2,5-dichlorothiophen-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H18Cl2OS/c1-2-3-4-5-6-7-8-11(16)10-9-12(14)17-13(10)15/h9H,2-8H2,1H3
InChIKeyUIANQMDUZWVVBN-UHFFFAOYSA-N
MW293.26 g/mol
LogP5.99
Rot. Bonds8

About 1-(2,5-dichlorothiophen-3-yl)nonan-1-one

1-(2,5-dichlorothiophen-3-yl)nonan-1-one (PubChem CID 65450253) has the molecular formula C13H18Cl2OS and a molecular weight of 293.26 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)nonan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)nonan-1-one
PubChem CID65450253
Molecular FormulaC13H18Cl2OS
Molecular Weight293.26 g/mol
Exact Mass292.05
IUPAC Name1-(2,5-dichlorothiophen-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H18Cl2OS/c1-2-3-4-5-6-7-8-11(16)10-9-12(14)17-13(10)15/h9H,2-8H2,1H3
InChIKeyUIANQMDUZWVVBN-UHFFFAOYSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.26
LogP ≤ 55.99
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

1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione
CID 59419992
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2,5-dichlorothiophen-3-yl)hex-4-yn-1-one
CID 107967789
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)nonan-1-one?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)nonan-1-one (CID 65450253) is 1-(2,5-dichlorothiophen-3-yl)nonan-1-one.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)nonan-1-one?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)nonan-1-one is CCCCCCCCC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)nonan-1-one?
The InChIKey is UIANQMDUZWVVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2OS/c1-2-3-4-5-6-7-8-11(16)10-9-12(14)17-13(10)15/h9H,2-8H2,1H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)nonan-1-one?
1-(2,5-dichlorothiophen-3-yl)nonan-1-one has a molecular weight of 293.26 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)nonan-1-one is sourced from PubChem (CID 65450253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).