2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione

C16H12O3S — CID 71477442

IUPAC2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione
SMILESCSc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H12O3S/c1-20-11-8-6-10(7-9-11)16(19)14(17)12-4-2-3-5-13(12)15(16)18/h2-9,19H,1H3
InChIKeyUURZOTWQHMZKNU-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.68
Rot. Bonds2

About 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione

2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione (PubChem CID 71477442) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione
PubChem CID71477442
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione
SMILESCSc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H12O3S/c1-20-11-8-6-10(7-9-11)16(19)14(17)12-4-2-3-5-13(12)15(16)18/h2-9,19H,1H3
InChIKeyUURZOTWQHMZKNU-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione?
The IUPAC name of 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione (CID 71477442) is 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione?
The canonical SMILES for 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione is CSc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione?
The InChIKey is UURZOTWQHMZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-20-11-8-6-10(7-9-11)16(19)14(17)12-4-2-3-5-13(12)15(16)18/h2-9,19H,1H3.
What are the key properties of 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione?
2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione has a molecular weight of 284.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione is sourced from PubChem (CID 71477442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).