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

C16H12O2S — CID 86717346

IUPAC2-(2-methylsulfanylphenyl)indene-1,3-dione
SMILESCSc1ccccc1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12O2S/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3
InChIKeySMDIIQRHFBMPQX-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.57
Rot. Bonds2

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

2-(2-methylsulfanylphenyl)indene-1,3-dione (PubChem CID 86717346) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)indene-1,3-dione
PubChem CID86717346
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name2-(2-methylsulfanylphenyl)indene-1,3-dione
SMILESCSc1ccccc1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12O2S/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3
InChIKeySMDIIQRHFBMPQX-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 134868606
8-phenylbicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14617627
N-(2-methylsulfanylphenyl)-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45497074
4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
CID 86189271
1-methyl-3-(2-methylsulfanylphenyl)iminoindol-2-one
CID 17370043
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one
CID 118541968
2-hydrazinyl-7-methylsulfanylcyclohepta-2,4,6-trien-1-one
CID 55280828
1-(2-methylsulfanylphenyl)pyrrole-2,5-dione
CID 708768
10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde
CID 88864833
2-(4-propan-2-yloxyphenyl)indene-1,3-dione
CID 159652918
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)indene-1,3-dione?
The IUPAC name of 2-(2-methylsulfanylphenyl)indene-1,3-dione (CID 86717346) is 2-(2-methylsulfanylphenyl)indene-1,3-dione.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)indene-1,3-dione?
The canonical SMILES for 2-(2-methylsulfanylphenyl)indene-1,3-dione is CSc1ccccc1C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methylsulfanylphenyl)indene-1,3-dione?
The InChIKey is SMDIIQRHFBMPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3.
What are the key properties of 2-(2-methylsulfanylphenyl)indene-1,3-dione?
2-(2-methylsulfanylphenyl)indene-1,3-dione has a molecular weight of 268.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)indene-1,3-dione is sourced from PubChem (CID 86717346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).