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

C15H24OS — CID 81157451

IUPAC1-(3,5-dimethylthiophen-2-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1sc(C)cc1C
InChIInChI=1S/C15H24OS/c1-4-5-6-7-8-9-10-14(16)15-12(2)11-13(3)17-15/h11H,4-10H2,1-3H3
InChIKeyJAVOBEKNJOZBJN-UHFFFAOYSA-N
MW252.42 g/mol
LogP5.30
Rot. Bonds8

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

1-(3,5-dimethylthiophen-2-yl)nonan-1-one (PubChem CID 81157451) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 1-(3,5-dimethylthiophen-2-yl)nonan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylthiophen-2-yl)nonan-1-one
PubChem CID81157451
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name1-(3,5-dimethylthiophen-2-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1sc(C)cc1C
InChIInChI=1S/C15H24OS/c1-4-5-6-7-8-9-10-14(16)15-12(2)11-13(3)17-15/h11H,4-10H2,1-3H3
InChIKeyJAVOBEKNJOZBJN-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.42
LogP ≤ 55.30
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)octan-1-one
CID 65279641
1-(3-bromo-5-methylthiophen-2-yl)decan-1-one
CID 65449693
1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one
CID 81156374
1-(3-methylthiophen-2-yl)heptan-1-one
CID 114752163
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylthiophen-2-yl)nonan-1-one?
The IUPAC name of 1-(3,5-dimethylthiophen-2-yl)nonan-1-one (CID 81157451) is 1-(3,5-dimethylthiophen-2-yl)nonan-1-one.
What is the SMILES notation for 1-(3,5-dimethylthiophen-2-yl)nonan-1-one?
The canonical SMILES for 1-(3,5-dimethylthiophen-2-yl)nonan-1-one is CCCCCCCCC(=O)c1sc(C)cc1C.
What is the InChIKey of 1-(3,5-dimethylthiophen-2-yl)nonan-1-one?
The InChIKey is JAVOBEKNJOZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-4-5-6-7-8-9-10-14(16)15-12(2)11-13(3)17-15/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylthiophen-2-yl)nonan-1-one?
1-(3,5-dimethylthiophen-2-yl)nonan-1-one has a molecular weight of 252.42 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylthiophen-2-yl)nonan-1-one is sourced from PubChem (CID 81157451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).