2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione

C17H16O2S — CID 3278030

IUPAC2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChIKeyMXQZAHZNHPTZTJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.93
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione

2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione (PubChem CID 3278030) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione
PubChem CID3278030
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione
SMILESCC(=O)C(Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChIKeyMXQZAHZNHPTZTJ-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.93
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 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione (CID 3278030) is 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione is CC(=O)C(Sc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione?
The InChIKey is MXQZAHZNHPTZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione?
2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione has a molecular weight of 284.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-phenylbutane-1,3-dione is sourced from PubChem (CID 3278030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).