2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione

C17H20O3S — CID 23035963

IUPAC2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(CCSc2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H20O3S/c1-11-3-5-14(6-4-11)21-8-7-13-9-15(19)17(12(2)18)16(20)10-13/h3-6,13,17H,7-10H2,1-2H3
InChIKeySNNFYLQALCJYLR-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.23
Rot. Bonds5

About 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione

2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione (PubChem CID 23035963) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione
PubChem CID23035963
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(CCSc2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H20O3S/c1-11-3-5-14(6-4-11)21-8-7-13-9-15(19)17(12(2)18)16(20)10-13/h3-6,13,17H,7-10H2,1-2H3
InChIKeySNNFYLQALCJYLR-UHFFFAOYSA-N
XLogP3.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione (CID 23035963) is 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione is CC(=O)C1C(=O)CC(CCSc2ccc(C)cc2)CC1=O.
What is the InChIKey of 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione?
The InChIKey is SNNFYLQALCJYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-11-3-5-14(6-4-11)21-8-7-13-9-15(19)17(12(2)18)16(20)10-13/h3-6,13,17H,7-10H2,1-2H3.
What are the key properties of 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione?
2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione has a molecular weight of 304.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[2-(4-methylphenyl)sulfanylethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 23035963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).