9-(4-methylsulfanylphenyl)-9-oxononanal

C16H22O2S — CID 159977926

IUPAC9-(4-methylsulfanylphenyl)-9-oxononanal
SMILESCSc1ccc(C(=O)CCCCCCCC=O)cc1
InChIInChI=1S/C16H22O2S/c1-19-15-11-9-14(10-12-15)16(18)8-6-4-2-3-5-7-13-17/h9-13H,2-8H2,1H3
InChIKeyOFJVKIAVQWRMJV-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.52
Rot. Bonds10

About 9-(4-methylsulfanylphenyl)-9-oxononanal

9-(4-methylsulfanylphenyl)-9-oxononanal (PubChem CID 159977926) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 9-(4-methylsulfanylphenyl)-9-oxononanal.

Molecular Properties

Compound Name9-(4-methylsulfanylphenyl)-9-oxononanal
PubChem CID159977926
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name9-(4-methylsulfanylphenyl)-9-oxononanal
SMILESCSc1ccc(C(=O)CCCCCCCC=O)cc1
InChIInChI=1S/C16H22O2S/c1-19-15-11-9-14(10-12-15)16(18)8-6-4-2-3-5-7-13-17/h9-13H,2-8H2,1H3
InChIKeyOFJVKIAVQWRMJV-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
CID 175447962
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
6-[4-(2-hydroxyethoxy)phenyl]-6-oxohexanal
CID 143935071
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylsulfanylphenyl)-9-oxononanal?
The IUPAC name of 9-(4-methylsulfanylphenyl)-9-oxononanal (CID 159977926) is 9-(4-methylsulfanylphenyl)-9-oxononanal.
What is the SMILES notation for 9-(4-methylsulfanylphenyl)-9-oxononanal?
The canonical SMILES for 9-(4-methylsulfanylphenyl)-9-oxononanal is CSc1ccc(C(=O)CCCCCCCC=O)cc1.
What is the InChIKey of 9-(4-methylsulfanylphenyl)-9-oxononanal?
The InChIKey is OFJVKIAVQWRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-19-15-11-9-14(10-12-15)16(18)8-6-4-2-3-5-7-13-17/h9-13H,2-8H2,1H3.
What are the key properties of 9-(4-methylsulfanylphenyl)-9-oxononanal?
9-(4-methylsulfanylphenyl)-9-oxononanal has a molecular weight of 278.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylsulfanylphenyl)-9-oxononanal is sourced from PubChem (CID 159977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).