5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C19H26O2S — CID 90253234

IUPAC5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)C(=O)C1
InChIInChI=1S/C19H26O2S/c1-11-6-12(2)18(13(3)7-11)19-16(20)9-15(10-17(19)21)8-14(4)22-5/h6-7,14-15,19H,8-10H2,1-5H3
InChIKeyJVSCZUZXEZYQRJ-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.39
Rot. Bonds4

About 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 90253234) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID90253234
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)C(=O)C1
InChIInChI=1S/C19H26O2S/c1-11-6-12(2)18(13(3)7-11)19-16(20)9-15(10-17(19)21)8-14(4)22-5/h6-7,14-15,19H,8-10H2,1-5H3
InChIKeyJVSCZUZXEZYQRJ-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 90253234) is 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is CSC(C)CC1CC(=O)C(c2c(C)cc(C)cc2C)C(=O)C1.
What is the InChIKey of 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is JVSCZUZXEZYQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2S/c1-11-6-12(2)18(13(3)7-11)19-16(20)9-15(10-17(19)21)8-14(4)22-5/h6-7,14-15,19H,8-10H2,1-5H3.
What are the key properties of 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 318.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90253234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).