1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione

C23H28O2S2 — CID 18183648

IUPAC1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
SMILESCSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H28O2S2/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19/h10-17H,3-9H2,1-2H3
InChIKeyOSGJXRQDEZSVBT-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.93
Rot. Bonds12

About 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione (PubChem CID 18183648) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione.

Molecular Properties

Compound Name1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
PubChem CID18183648
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
SMILESCSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H28O2S2/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19/h10-17H,3-9H2,1-2H3
InChIKeyOSGJXRQDEZSVBT-UHFFFAOYSA-N
XLogP6.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009

Frequently Asked Questions

What is the IUPAC name of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione?
The IUPAC name of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione (CID 18183648) is 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione.
What is the SMILES notation for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione?
The canonical SMILES for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione is CSc1ccc(C(=O)CCCCCCCC(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione?
The InChIKey is OSGJXRQDEZSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2S2/c1-26-20-14-10-18(11-15-20)22(24)8-6-4-3-5-7-9-23(25)19-12-16-21(27-2)17-13-19/h10-17H,3-9H2,1-2H3.
What are the key properties of 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione?
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione has a molecular weight of 400.61 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione is sourced from PubChem (CID 18183648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).